| CAS Number | 1427058-33-0 |
| Catalog Number | AG01FTRJ(AGN-PC-3H60E0) |
| Chemical Name | E6130 |
| IUPAC Name | 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid |
| InChI | InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1 |
| InChI Key | JTJKDYLEMNXXER-UZTOHYMASA-N |
| MDL Number | MFCD32671933 |
| Molecular Formula | C28H37ClF3N3O3 |
| Molecular Weight | 556.0599 |
| SMILES | C1(Cl)C(CN2C[C@H](C)[C@](CC(O)=O)(C(=O)NC3CCN(CC4CCCCC=4)CC3)C2)=C(C(F)(F)F)C=CC=1 |
| Synonyms | E6130,
SCHEMBL14760920,
JTJKDYLEMNXXER-UZTOHYMASA-N,
1427058-33-0,
HY-107456,
CS-0028524,
2-[(3S,4R)-1-{[2-Chloro-6-(trifluoromethyl)phenyl]methyl}-3-{[1-(cyclohex-1-en-1-ylmethyl) piperidin-4-yl]carbamoyl}-4-methylpyrrolidin-3-yl]acetic acid,
|
| Complexity | 877 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 555.247554g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 556.1g/mol |
| Monoisotopic Mass | 555.247554g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 72.9Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number