C101H134F9N7O6 — CID 91547010
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 91547010) has the molecular formula C101H134F9N7O6 and a molecular weight of 1713.21 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
| Compound Name | (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid |
|---|---|
| PubChem CID | 91547010 |
| Molecular Formula | C101H134F9N7O6 |
| Molecular Weight | 1713.21 g/mol |
| Exact Mass | 1712.03 |
| IUPAC Name | (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid |
| SMILES | Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)c1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cn3)CC2)[C@@H](c2ccccc2)C1 |
| InChI | InChI=1S/2C34H45F3N2O2.C33H44F3N3O2/c1-24-5-2-10-28(19-24)31-23-39(32(33(40)41)20-27-8-4-9-27)22-29(31)21-38-17-15-26(16-18-38)7-3-6-25-11-13-30(14-12-25)34(35,36)37;35-34(36,37)30-16-14-25(15-17-30)8-7-9-26-18-20-38(21-19-26)22-29-23-39(24-31(29)27-10-3-1-4-11-27)32(33(40)41)28-12-5-2-6-13-28;34-33(35,36)28-14-15-29(37-20-28)13-7-8-24-16-18-38(19-17-24)21-27-22-39(23-30(27)25-9-3-1-4-10-25)31(32(40)41)26-11-5-2-6-12-26/h2,5,10-14,19,26-27,29,31-32H,3-4,6-9,15-18,20-23H2,1H3,(H,40,41);1,3-4,10-11,14-17,26,28-29,31-32H,2,5-9,12-13,18-24H2,(H,40,41);1,3-4,9-10,14-15,20,24,26-27,30-31H,2,5-8,11-13,16-19,21-23H2,(H,40,41)/t2*29-,31+,32+;27-,30+,31+/m000/s1 |
| InChIKey | KTVJLRNTYPIPIR-PGLQDAQGSA-N |
| XLogP | 21.78 |
| TPSA | 144.23 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 123 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1713.21 |
| LogP ≤ 5 | 21.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |