4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile

C156H168F24N16O22S4 — CID 161417155

IUPAC4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESC=C(O)CCCCOc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OC(C)CCC(C)=O)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCC(C)(C)C(=O)O)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)(c2ccccc2OCCC(C)(C)C(=O)O)CC1
InChIInChI=1S/2C39H42F6N4O6S.2C39H42F6N4O5S/c1-4-9-29-37(55-25-22-30(56-23-25)39(43,44)45,13-8-18-49(29)32(50)31-27(38(40,41)42)11-7-17-47-31)33(51)48-19-14-36(24-46,15-20-48)26-10-5-6-12-28(26)54-21-16-35(2,3)34(52)53;1-4-8-30-37(55-25-21-31(56-23-25)39(43,44)45,12-7-17-49(30)32(50)26-22-47-16-11-27(26)38(40,41)42)33(51)48-18-13-36(24-46,14-19-48)28-9-5-6-10-29(28)54-20-15-35(2,3)34(52)53;1-4-8-32-37(54-27-21-33(55-23-27)39(43,44)45,14-7-18-49(32)34(51)28-22-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(24-46,16-20-48)30-9-5-6-10-31(30)53-26(3)12-11-25(2)50;1-3-9-32-37(54-27-22-33(55-24-27)39(43,44)45,14-8-18-49(32)34(51)28-23-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(25-46,16-20-48)30-11-4-5-12-31(30)53-21-7-6-10-26(2)50/h5-7,10-12,17,22-23,29H,4,8-9,13-16,18-21H2,1-3H3,(H,52,53);5-6,9-11,16,21-23,30H,4,7-8,12-15,17-20H2,1-3H3,(H,52,53);5-6,9-10,13,17,21-23,26,32H,4,7-8,11-12,14-16,18-20H2,1-3H3;4-5,11-13,17,22-24,32,50H,2-3,6-10,14-16,18-21H2,1H3/t29-,37+;30-,37+;26?,32-,37+;32-,37+/m1111/s1
InChIKeyVWFRUKFLQMFICY-HZRHLJHNSA-N
MW3203.37 g/mol
LogP34.47
Rot. Bonds49

About 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile

4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile (PubChem CID 161417155) has the molecular formula C156H168F24N16O22S4 and a molecular weight of 3203.37 g/mol. Its IUPAC name is 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
PubChem CID161417155
Molecular FormulaC156H168F24N16O22S4
Molecular Weight3203.37 g/mol
Exact Mass3201.10
IUPAC Name4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESC=C(O)CCCCOc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OC(C)CCC(C)=O)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCC(C)(C)C(=O)O)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)(c2ccccc2OCCC(C)(C)C(=O)O)CC1
InChIInChI=1S/2C39H42F6N4O6S.2C39H42F6N4O5S/c1-4-9-29-37(55-25-22-30(56-23-25)39(43,44)45,13-8-18-49(29)32(50)31-27(38(40,41)42)11-7-17-47-31)33(51)48-19-14-36(24-46,15-20-48)26-10-5-6-12-28(26)54-21-16-35(2,3)34(52)53;1-4-8-30-37(55-25-21-31(56-23-25)39(43,44)45,12-7-17-49(30)32(50)26-22-47-16-11-27(26)38(40,41)42)33(51)48-18-13-36(24-46,14-19-48)28-9-5-6-10-29(28)54-20-15-35(2,3)34(52)53;1-4-8-32-37(54-27-21-33(55-23-27)39(43,44)45,14-7-18-49(32)34(51)28-22-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(24-46,16-20-48)30-9-5-6-10-31(30)53-26(3)12-11-25(2)50;1-3-9-32-37(54-27-22-33(55-24-27)39(43,44)45,14-8-18-49(32)34(51)28-23-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(25-46,16-20-48)30-11-4-5-12-31(30)53-21-7-6-10-26(2)50/h5-7,10-12,17,22-23,29H,4,8-9,13-16,18-21H2,1-3H3,(H,52,53);5-6,9-11,16,21-23,30H,4,7-8,12-15,17-20H2,1-3H3,(H,52,53);5-6,9-10,13,17,21-23,26,32H,4,7-8,11-12,14-16,18-20H2,1-3H3;4-5,11-13,17,22-24,32,50H,2-3,6-10,14-16,18-21H2,1H3/t29-,37+;30-,37+;26?,32-,37+;32-,37+/m1111/s1
InChIKeyVWFRUKFLQMFICY-HZRHLJHNSA-N
XLogP34.47
TPSA494.94 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds49
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003203.37
LogP ≤ 534.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid
CID 52912984
4-[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-fluorophenoxy]butanoic acid
CID 52912985
4-[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]-6-fluorophenoxy]butanoic acid
CID 52912986
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]-6-fluorophenoxy]pentanoic acid
CID 52913109
1-[3-[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]-6-fluorophenoxy]propyl]cyclobutane-1-carboxylic acid
CID 52913110
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-fluorophenoxy]pentanoic acid
CID 52913111
5-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
CID 52913231
4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
CID 52913347
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]phenoxy]pentanoic acid
CID 52913460
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]phenoxy]-2,2-dimethylpentanoic acid
CID 52913461
5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
CID 52913462
4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid
CID 52913572

Frequently Asked Questions

What is the IUPAC name of 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile (CID 161417155) is 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile is C=C(O)CCCCOc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OC(C)CCC(C)=O)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCC(C)(C)C(=O)O)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)(c2ccccc2OCCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile?
The InChIKey is VWFRUKFLQMFICY-HZRHLJHNSA-N. The full InChI is InChI=1S/2C39H42F6N4O6S.2C39H42F6N4O5S/c1-4-9-29-37(55-25-22-30(56-23-25)39(43,44)45,13-8-18-49(29)32(50)31-27(38(40,41)42)11-7-17-47-31)33(51)48-19-14-36(24-46,15-20-48)26-10-5-6-12-28(26)54-21-16-35(2,3)34(52)53;1-4-8-30-37(55-25-21-31(56-23-25)39(43,44)45,12-7-17-49(30)32(50)26-22-47-16-11-27(26)38(40,41)42)33(51)48-18-13-36(24-46,14-19-48)28-9-5-6-10-29(28)54-20-15-35(2,3)34(52)53;1-4-8-32-37(54-27-21-33(55-23-27)39(43,44)45,14-7-18-49(32)34(51)28-22-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(24-46,16-20-48)30-9-5-6-10-31(30)53-26(3)12-11-25(2)50;1-3-9-32-37(54-27-22-33(55-24-27)39(43,44)45,14-8-18-49(32)34(51)28-23-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(25-46,16-20-48)30-11-4-5-12-31(30)53-21-7-6-10-26(2)50/h5-7,10-12,17,22-23,29H,4,8-9,13-16,18-21H2,1-3H3,(H,52,53);5-6,9-11,16,21-23,30H,4,7-8,12-15,17-20H2,1-3H3,(H,52,53);5-6,9-10,13,17,21-23,26,32H,4,7-8,11-12,14-16,18-20H2,1-3H3;4-5,11-13,17,22-24,32,50H,2-3,6-10,14-16,18-21H2,1H3/t29-,37+;30-,37+;26?,32-,37+;32-,37+/m1111/s1.
What are the key properties of 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile?
4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile has a molecular weight of 3203.37 g/mol, XLogP of 34.47, 49 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]phenoxy]-2,2-dimethylbutanoic acid;4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid;4-[2-(5-hydroxyhex-5-enoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 161417155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).