C118H129F18N11O18S3 — CID 161282103
5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-methylphenoxy]pentanoic acid;1-[(2R,3S)-1-[4-(1,1-difluoroethyl)pyridine-3-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-4-[2-(2-methoxyethoxy)phenyl]piperidine-4-carboxylic acid;4-[3-fluoro-2-[3-[1-(1-hydroxyethenyl)cyclobutyl]propoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile (PubChem CID 161282103) has the molecular formula C118H129F18N11O18S3 and a molecular weight of 2427.55 g/mol. Its IUPAC name is 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-methylphenoxy]pentanoic acid;1-[(2R,3S)-1-[4-(1,1-difluoroethyl)pyridine-3-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-4-[2-(2-methoxyethoxy)phenyl]piperidine-4-carboxylic acid;4-[3-fluoro-2-[3-[1-(1-hydroxyethenyl)cyclobutyl]propoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile.
| Compound Name | 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-methylphenoxy]pentanoic acid;1-[(2R,3S)-1-[4-(1,1-difluoroethyl)pyridine-3-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-4-[2-(2-methoxyethoxy)phenyl]piperidine-4-carboxylic acid;4-[3-fluoro-2-[3-[1-(1-hydroxyethenyl)cyclobutyl]propoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile |
|---|---|
| PubChem CID | 161282103 |
| Molecular Formula | C118H129F18N11O18S3 |
| Molecular Weight | 2427.55 g/mol |
| Exact Mass | 2425.84 |
| IUPAC Name | 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-methylphenoxy]pentanoic acid;1-[(2R,3S)-1-[4-(1,1-difluoroethyl)pyridine-3-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-4-[2-(2-methoxyethoxy)phenyl]piperidine-4-carboxylic acid;4-[3-fluoro-2-[3-[1-(1-hydroxyethenyl)cyclobutyl]propoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile |
| SMILES | C=C(O)C1(CCCOc2c(F)cccc2C2(C#N)CCN(C(=O)[C@]3(Oc4csc(C(F)(F)F)c4)CCCN(C(=O)c4ncccc4C(F)(F)F)[C@@H]3CCC)CC2)CCC1.CCC[C@H]1N(C(=O)c2cnccc2C(C)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(=O)O)(c2ccccc2OCCOC)CC1.CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cc(C)ccc2OCCCCC(=O)O)CC1 |
| InChI | InChI=1S/C42H45F7N4O5S.C39H42F6N4O6S.C37H42F5N3O7S/c1-3-9-32-40(58-28-24-33(59-25-28)42(47,48)49,16-7-20-53(32)36(55)34-29(41(44,45)46)11-5-19-51-34)37(56)52-21-17-39(26-50,18-22-52)30-10-4-12-31(43)35(30)57-23-8-15-38(27(2)54)13-6-14-38;1-3-8-30-37(55-26-22-31(56-23-26)39(43,44)45,13-7-17-49(30)34(52)33-27(38(40,41)42)9-6-16-47-33)35(53)48-18-14-36(24-46,15-19-48)28-21-25(2)11-12-29(28)54-20-5-4-10-32(50)51;1-4-8-29-36(52-24-21-30(53-23-24)37(40,41)42,12-7-16-45(29)31(46)25-22-43-15-11-26(25)34(2,38)39)32(47)44-17-13-35(14-18-44,33(48)49)27-9-5-6-10-28(27)51-20-19-50-3/h4-5,10-12,19,24-25,32,54H,2-3,6-9,13-18,20-23H2,1H3;6,9,11-12,16,21-23,30H,3-5,7-8,10,13-15,17-20H2,1-2H3,(H,50,51);5-6,9-11,15,21-23,29H,4,7-8,12-14,16-20H2,1-3H3,(H,48,49)/t32-,40+;30-,37+;29-,36+/m111/s1 |
| InChIKey | VFFOQYDKDOXJRL-FPRWYKNMSA-N |
| XLogP | 25.62 |
| TPSA | 367.55 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 168 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2427.55 |
| LogP ≤ 5 | 25.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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