4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone

C159H175F24N13O23S4 — CID 157067101

IUPAC4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone
SMILESC=C(O)C[C@@H]1CC[C@@H](Oc2ccccc2C2(O)CCN(C(=O)[C@]3(Oc4csc(C(F)(F)F)c4)CCCN(C(=O)c4cnccc4C(F)(F)F)[C@@H]3CCC)CC2)C1.C=C(O)C[C@@H]1CC[C@@H](Oc2ccccc2C2(O)CCN(C(=O)[C@]3(Oc4csc(C(F)(F)F)c4)CCCN(C(=O)c4ncccc4C(F)(F)F)[C@@H]3CCC)CC2)C1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2O[C@@H]2CC[C@@H](C(C)=O)C2)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@@H]2CC[C@@H](C(C)=O)C2)CC1
InChIInChI=1S/C40H42F6N4O5S.2C40H45F6N3O6S.C39H43F6N3O6S/c1-3-7-33-38(55-28-21-34(56-23-28)40(44,45)46,13-6-17-50(33)35(52)29-22-48-16-12-30(29)39(41,42)43)36(53)49-18-14-37(24-47,15-19-49)31-8-4-5-9-32(31)54-27-11-10-26(20-27)25(2)51;1-3-8-32-38(55-28-23-33(56-24-28)40(44,45)46,14-7-18-49(32)35(51)34-30(39(41,42)43)10-6-17-47-34)36(52)48-19-15-37(53,16-20-48)29-9-4-5-11-31(29)54-27-13-12-26(22-27)21-25(2)50;1-3-7-33-38(55-28-22-34(56-24-28)40(44,45)46,13-6-17-49(33)35(51)29-23-47-16-12-30(29)39(41,42)43)36(52)48-18-14-37(53,15-19-48)31-8-4-5-9-32(31)54-27-11-10-26(21-27)20-25(2)50;1-3-7-32-37(54-27-21-33(55-23-27)39(43,44)45,13-6-17-48(32)34(50)28-22-46-16-12-29(28)38(40,41)42)35(51)47-18-14-36(52,15-19-47)30-8-4-5-9-31(30)53-26-11-10-25(20-26)24(2)49/h4-5,8-9,12,16,21-23,26-27,33H,3,6-7,10-11,13-15,17-20H2,1-2H3;4-6,9-11,17,23-24,26-27,32,50,53H,2-3,7-8,12-16,18-22H2,1H3;4-5,8-9,12,16,22-24,26-27,33,50,53H,2-3,6-7,10-11,13-15,17-21H2,1H3;4-5,8-9,12,16,21-23,25-26,32,52H,3,6-7,10-11,13-15,17-20H2,1-2H3/t26-,27-,33-,38+;26-,27+,32+,38-;26-,27+,33+,38-;25-,26-,32-,37+/m1001/s1
InChIKeyABZUNZUBBJABRH-ISSMOVFDSA-N
MW3220.44 g/mol
LogP34.52
Rot. Bonds42

About 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone

4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone (PubChem CID 157067101) has the molecular formula C159H175F24N13O23S4 and a molecular weight of 3220.44 g/mol. Its IUPAC name is 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone.

Molecular Properties

Compound Name4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone
PubChem CID157067101
Molecular FormulaC159H175F24N13O23S4
Molecular Weight3220.44 g/mol
Exact Mass3218.14
IUPAC Name4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone
SMILESC=C(O)C[C@@H]1CC[C@@H](Oc2ccccc2C2(O)CCN(C(=O)[C@]3(Oc4csc(C(F)(F)F)c4)CCCN(C(=O)c4cnccc4C(F)(F)F)[C@@H]3CCC)CC2)C1.C=C(O)C[C@@H]1CC[C@@H](Oc2ccccc2C2(O)CCN(C(=O)[C@]3(Oc4csc(C(F)(F)F)c4)CCCN(C(=O)c4ncccc4C(F)(F)F)[C@@H]3CCC)CC2)C1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2O[C@@H]2CC[C@@H](C(C)=O)C2)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@@H]2CC[C@@H](C(C)=O)C2)CC1
InChIInChI=1S/C40H42F6N4O5S.2C40H45F6N3O6S.C39H43F6N3O6S/c1-3-7-33-38(55-28-21-34(56-23-28)40(44,45)46,13-6-17-50(33)35(52)29-22-48-16-12-30(29)39(41,42)43)36(53)49-18-14-37(24-47,15-19-49)31-8-4-5-9-32(31)54-27-11-10-26(20-27)25(2)51;1-3-8-32-38(55-28-23-33(56-24-28)40(44,45)46,14-7-18-49(32)35(51)34-30(39(41,42)43)10-6-17-47-34)36(52)48-19-15-37(53,16-20-48)29-9-4-5-11-31(29)54-27-13-12-26(22-27)21-25(2)50;1-3-7-33-38(55-28-22-34(56-24-28)40(44,45)46,13-6-17-49(33)35(51)29-23-47-16-12-30(29)39(41,42)43)36(52)48-18-14-37(53,15-19-48)31-8-4-5-9-32(31)54-27-11-10-26(21-27)20-25(2)50;1-3-7-32-37(54-27-21-33(55-23-27)39(43,44)45,13-6-17-48(32)34(50)28-22-46-16-12-29(28)38(40,41)42)35(51)47-18-14-36(52,15-19-47)30-8-4-5-9-31(30)53-26-11-10-25(20-26)24(2)49/h4-5,8-9,12,16,21-23,26-27,33H,3,6-7,10-11,13-15,17-20H2,1-2H3;4-6,9-11,17,23-24,26-27,32,50,53H,2-3,7-8,12-16,18-22H2,1H3;4-5,8-9,12,16,22-24,26-27,33,50,53H,2-3,6-7,10-11,13-15,17-21H2,1H3;4-5,8-9,12,16,21-23,25-26,32,52H,3,6-7,10-11,13-15,17-20H2,1-2H3/t26-,27-,33-,38+;26-,27+,32+,38-;26-,27+,33+,38-;25-,26-,32-,37+/m1001/s1
InChIKeyABZUNZUBBJABRH-ISSMOVFDSA-N
XLogP34.52
TPSA446.96 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds42
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003220.44
LogP ≤ 534.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone?
The IUPAC name of 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone (CID 157067101) is 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone.
What is the SMILES notation for 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone?
The canonical SMILES for 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone is C=C(O)C[C@@H]1CC[C@@H](Oc2ccccc2C2(O)CCN(C(=O)[C@]3(Oc4csc(C(F)(F)F)c4)CCCN(C(=O)c4cnccc4C(F)(F)F)[C@@H]3CCC)CC2)C1.C=C(O)C[C@@H]1CC[C@@H](Oc2ccccc2C2(O)CCN(C(=O)[C@]3(Oc4csc(C(F)(F)F)c4)CCCN(C(=O)c4ncccc4C(F)(F)F)[C@@H]3CCC)CC2)C1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2O[C@@H]2CC[C@@H](C(C)=O)C2)CC1.CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@@H]2CC[C@@H](C(C)=O)C2)CC1.
What is the InChIKey of 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone?
The InChIKey is ABZUNZUBBJABRH-ISSMOVFDSA-N. The full InChI is InChI=1S/C40H42F6N4O5S.2C40H45F6N3O6S.C39H43F6N3O6S/c1-3-7-33-38(55-28-21-34(56-23-28)40(44,45)46,13-6-17-50(33)35(52)29-22-48-16-12-30(29)39(41,42)43)36(53)49-18-14-37(24-47,15-19-49)31-8-4-5-9-32(31)54-27-11-10-26(20-27)25(2)51;1-3-8-32-38(55-28-23-33(56-24-28)40(44,45)46,14-7-18-49(32)35(51)34-30(39(41,42)43)10-6-17-47-34)36(52)48-19-15-37(53,16-20-48)29-9-4-5-11-31(29)54-27-13-12-26(22-27)21-25(2)50;1-3-7-33-38(55-28-22-34(56-24-28)40(44,45)46,13-6-17-49(33)35(51)29-23-47-16-12-30(29)39(41,42)43)36(52)48-18-14-37(53,15-19-48)31-8-4-5-9-32(31)54-27-11-10-26(21-27)20-25(2)50;1-3-7-32-37(54-27-21-33(55-23-27)39(43,44)45,13-6-17-48(32)34(50)28-22-46-16-12-29(28)38(40,41)42)35(51)47-18-14-36(52,15-19-47)30-8-4-5-9-31(30)53-26-11-10-25(20-26)24(2)49/h4-5,8-9,12,16,21-23,26-27,33H,3,6-7,10-11,13-15,17-20H2,1-2H3;4-6,9-11,17,23-24,26-27,32,50,53H,2-3,7-8,12-16,18-22H2,1H3;4-5,8-9,12,16,22-24,26-27,33,50,53H,2-3,6-7,10-11,13-15,17-21H2,1H3;4-5,8-9,12,16,21-23,25-26,32,52H,3,6-7,10-11,13-15,17-20H2,1-2H3/t26-,27-,33-,38+;26-,27+,32+,38-;26-,27+,33+,38-;25-,26-,32-,37+/m1001/s1.
What are the key properties of 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone?
4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone has a molecular weight of 3220.44 g/mol, XLogP of 34.52, 42 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,3R)-3-acetylcyclopentyl]oxyphenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-[(1R,3R)-3-(2-hydroxyprop-2-enyl)cyclopentyl]oxyphenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;1-[(1R,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentyl]ethanone is sourced from PubChem (CID 157067101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).