7-[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]heptan-2-one;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

C158H178F24N14O22S4 — CID 158697077

IUPAC7-[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]heptan-2-one;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(O)(c2ccccc2OCCCCCC(C)=O)CC1
InChIInChI=1S/2C40H44F6N4O5S.2C39H45F6N3O6S/c1-3-11-32-38(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;1-3-11-31-37(54-27-24-32(55-25-27)39(43,44)45,16-10-20-48(31)34(50)33-29(38(40,41)42)14-9-19-46-33)35(51)47-21-17-36(52,18-22-47)28-13-6-7-15-30(28)53-23-8-4-5-12-26(2)49;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/h6-7,9,13-15,19,24-25,32H,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;6-7,9,13-15,19,24-25,31,52H,3-5,8,10-12,16-18,20-23H2,1-2H3;6-7,12-14,18,23-25,32,52H,3-5,8-11,15-17,19-22H2,1-2H3/t32-,38+;33-,38+;31-,37+;32-,37+/m1111/s1
InChIKeyIHBSQPOSFITNEE-KINVJXSWSA-N
MW3209.46 g/mol
LogP34.91
Rot. Bonds56

About 7-[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]heptan-2-one;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

7-[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]heptan-2-one;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 158697077) has the molecular formula C158H178F24N14O22S4 and a molecular weight of 3209.46 g/mol. Its IUPAC name is 7-[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]heptan-2-one;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 Name7-[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]heptan-2-one;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 CID158697077
Molecular FormulaC158H178F24N14O22S4
Molecular Weight3209.46 g/mol
Exact Mass3207.17
IUPAC Name7-[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]heptan-2-one;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(O)(c2ccccc2OCCCCCC(C)=O)CC1
InChIInChI=1S/2C40H44F6N4O5S.2C39H45F6N3O6S/c1-3-11-32-38(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;1-3-11-31-37(54-27-24-32(55-25-27)39(43,44)45,16-10-20-48(31)34(50)33-29(38(40,41)42)14-9-19-46-33)35(51)47-21-17-36(52,18-22-47)28-13-6-7-15-30(28)53-23-8-4-5-12-26(2)49;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/h6-7,9,13-15,19,24-25,32H,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;6-7,9,13-15,19,24-25,31,52H,3-5,8,10-12,16-18,20-23H2,1-2H3;6-7,12-14,18,23-25,32,52H,3-5,8-11,15-17,19-22H2,1-2H3/t32-,38+;33-,38+;31-,37+;32-,37+/m1111/s1
InChIKeyIHBSQPOSFITNEE-KINVJXSWSA-N
XLogP34.91
TPSA444.20 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds56
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003209.46
LogP ≤ 534.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 7-[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]heptan-2-one;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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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
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-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
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]-N-methylsulfonylpentanamide
CID 52913686
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

Frequently Asked Questions

What is the IUPAC name of 7-[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]heptan-2-one;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 7-[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]heptan-2-one;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 158697077) is 7-[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]heptan-2-one;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 7-[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]heptan-2-one;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 7-[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]heptan-2-one;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(O)(c2ccccc2OCCCCCC(C)=O)CC1.
What is the InChIKey of 7-[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]heptan-2-one;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 IHBSQPOSFITNEE-KINVJXSWSA-N. The full InChI is InChI=1S/2C40H44F6N4O5S.2C39H45F6N3O6S/c1-3-11-32-38(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;1-3-11-31-37(54-27-24-32(55-25-27)39(43,44)45,16-10-20-48(31)34(50)33-29(38(40,41)42)14-9-19-46-33)35(51)47-21-17-36(52,18-22-47)28-13-6-7-15-30(28)53-23-8-4-5-12-26(2)49;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/h6-7,9,13-15,19,24-25,32H,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;6-7,9,13-15,19,24-25,31,52H,3-5,8,10-12,16-18,20-23H2,1-2H3;6-7,12-14,18,23-25,32,52H,3-5,8-11,15-17,19-22H2,1-2H3/t32-,38+;33-,38+;31-,37+;32-,37+/m1111/s1.
What are the key properties of 7-[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]heptan-2-one;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?
7-[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]heptan-2-one;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 3209.46 g/mol, XLogP of 34.91, 56 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[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]heptan-2-one;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 158697077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).