4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile

C160H177F24N15O21S4 — CID 161116237

IUPAC4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCCCC(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(O)(c2ccccc2OCCCCCC(C)=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)(c2ccccc2OCCCCCC(C)=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)(c2ccccc2OC[C@H]2CC[C@@H](C(C)=O)C2)CC1
InChIInChI=1S/C41H44F6N4O5S.2C40H44F6N4O5S.C39H45F6N3O6S/c1-3-8-33-39(56-29-22-34(57-24-29)41(45,46)47,14-7-18-51(33)36(53)35-31(40(42,43)44)10-6-17-49-35)37(54)50-19-15-38(25-48,16-20-50)30-9-4-5-11-32(30)55-23-27-12-13-28(21-27)26(2)52;1-3-11-32-38(55-28-24-33(56-25-28)40(44,45)46,16-10-20-50(32)35(52)34-30(39(41,42)43)14-9-19-48-34)36(53)49-21-17-37(26-47,18-22-49)29-13-6-7-15-31(29)54-23-8-4-5-12-27(2)51;1-3-10-33-38(55-28-23-34(56-25-28)40(44,45)46,15-9-19-50(33)35(52)29-24-48-18-14-30(29)39(41,42)43)36(53)49-20-16-37(26-47,17-21-49)31-12-6-7-13-32(31)54-22-8-4-5-11-27(2)51;1-3-10-32-37(54-27-23-33(55-25-27)39(43,44)45,15-9-19-48(32)34(50)28-24-46-18-14-29(28)38(40,41)42)35(51)47-20-16-36(52,17-21-47)30-12-6-7-13-31(30)53-22-8-4-5-11-26(2)49/h4-6,9-11,17,22,24,27-28,33H,3,7-8,12-16,18-21,23H2,1-2H3;6-7,9,13-15,19,24-25,32H,3-5,8,10-12,16-18,20-23H2,1-2H3;6-7,12-14,18,23-25,33H,3-5,8-11,15-17,19-22H2,1-2H3;6-7,12-14,18,23-25,32,52H,3-5,8-11,15-17,19-22H2,1-2H3/t27-,28+,33+,39-;32-,38+;33-,38+;32-,37+/m0111/s1
InChIKeyUKIVBULSDPBOSP-WWYWXFIYSA-N
MW3230.48 g/mol
LogP35.34
Rot. Bonds53

About 4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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 161116237) has the molecular formula C160H177F24N15O21S4 and a molecular weight of 3230.48 g/mol. Its IUPAC name is 4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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 CID161116237
Molecular FormulaC160H177F24N15O21S4
Molecular Weight3230.48 g/mol
Exact Mass3228.17
IUPAC Name4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCCCC(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(O)(c2ccccc2OCCCCCC(C)=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)(c2ccccc2OCCCCCC(C)=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)(c2ccccc2OC[C@H]2CC[C@@H](C(C)=O)C2)CC1
InChIInChI=1S/C41H44F6N4O5S.2C40H44F6N4O5S.C39H45F6N3O6S/c1-3-8-33-39(56-29-22-34(57-24-29)41(45,46)47,14-7-18-51(33)36(53)35-31(40(42,43)44)10-6-17-49-35)37(54)50-19-15-38(25-48,16-20-50)30-9-4-5-11-32(30)55-23-27-12-13-28(21-27)26(2)52;1-3-11-32-38(55-28-24-33(56-25-28)40(44,45)46,16-10-20-50(32)35(52)34-30(39(41,42)43)14-9-19-48-34)36(53)49-21-17-37(26-47,18-22-49)29-13-6-7-15-31(29)54-23-8-4-5-12-27(2)51;1-3-10-33-38(55-28-23-34(56-25-28)40(44,45)46,15-9-19-50(33)35(52)29-24-48-18-14-30(29)39(41,42)43)36(53)49-20-16-37(26-47,17-21-49)31-12-6-7-13-32(31)54-22-8-4-5-11-27(2)51;1-3-10-32-37(54-27-23-33(55-25-27)39(43,44)45,15-9-19-48(32)34(50)28-24-46-18-14-29(28)38(40,41)42)35(51)47-20-16-36(52,17-21-47)30-12-6-7-13-31(30)53-22-8-4-5-11-26(2)49/h4-6,9-11,17,22,24,27-28,33H,3,7-8,12-16,18-21,23H2,1-2H3;6-7,9,13-15,19,24-25,32H,3-5,8,10-12,16-18,20-23H2,1-2H3;6-7,12-14,18,23-25,33H,3-5,8-11,15-17,19-22H2,1-2H3;6-7,12-14,18,23-25,32,52H,3-5,8-11,15-17,19-22H2,1-2H3/t27-,28+,33+,39-;32-,38+;33-,38+;32-,37+/m0111/s1
InChIKeyUKIVBULSDPBOSP-WWYWXFIYSA-N
XLogP35.34
TPSA447.76 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds53
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003230.48
LogP ≤ 535.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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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Launch Full Analysis

Related Compounds

(1S,3R)-3-[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]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide
CID 51049971
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
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-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
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]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 52913797
(1R,3S)-3-[[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]methyl]cyclopentane-1-carboxylic acid
CID 52913915
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]butanoic acid
CID 52914694
(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid
CID 68166419
3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide
CID 75606755
5-[2-[4-Cyano-1-[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 75951729
5-[2-[4-Cyano-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
CID 75951866

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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 161116237) is 4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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 CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OCCCCCC(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(O)(c2ccccc2OCCCCCC(C)=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)(c2ccccc2OCCCCCC(C)=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)(c2ccccc2OC[C@H]2CC[C@@H](C(C)=O)C2)CC1.
What is the InChIKey of 4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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 UKIVBULSDPBOSP-WWYWXFIYSA-N. The full InChI is InChI=1S/C41H44F6N4O5S.2C40H44F6N4O5S.C39H45F6N3O6S/c1-3-8-33-39(56-29-22-34(57-24-29)41(45,46)47,14-7-18-51(33)36(53)35-31(40(42,43)44)10-6-17-49-35)37(54)50-19-15-38(25-48,16-20-50)30-9-4-5-11-32(30)55-23-27-12-13-28(21-27)26(2)52;1-3-11-32-38(55-28-24-33(56-25-28)40(44,45)46,16-10-20-50(32)35(52)34-30(39(41,42)43)14-9-19-48-34)36(53)49-21-17-37(26-47,18-22-49)29-13-6-7-15-31(29)54-23-8-4-5-12-27(2)51;1-3-10-33-38(55-28-23-34(56-25-28)40(44,45)46,15-9-19-50(33)35(52)29-24-48-18-14-30(29)39(41,42)43)36(53)49-20-16-37(26-47,17-21-49)31-12-6-7-13-32(31)54-22-8-4-5-11-27(2)51;1-3-10-32-37(54-27-23-33(55-25-27)39(43,44)45,15-9-19-48(32)34(50)28-24-46-18-14-29(28)38(40,41)42)35(51)47-20-16-36(52,17-21-47)30-12-6-7-13-31(30)53-22-8-4-5-11-26(2)49/h4-6,9-11,17,22,24,27-28,33H,3,7-8,12-16,18-21,23H2,1-2H3;6-7,9,13-15,19,24-25,32H,3-5,8,10-12,16-18,20-23H2,1-2H3;6-7,12-14,18,23-25,33H,3-5,8-11,15-17,19-22H2,1-2H3;6-7,12-14,18,23-25,32,52H,3-5,8-11,15-17,19-22H2,1-2H3/t27-,28+,33+,39-;32-,38+;33-,38+;32-,37+/m0111/s1.
What are the key properties of 4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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 3230.48 g/mol, XLogP of 35.34, 53 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S,3R)-3-acetylcyclopentyl]methoxy]phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;7-[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]heptan-2-one;4-[2-(6-oxoheptoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile;4-[2-(6-oxoheptoxy)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 161116237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).