5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one

C153H167F25N14O21S4 — CID 159265906

IUPAC5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one
SMILESC=C(O)C(C)(C)COc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1.C=C(O)C(C)(C)COc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(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(F)(c2ccccc2OCCCC(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(OC)(c2ccccc2OCCCC(C)=O)CC1
InChIInChI=1S/2C39H42F6N4O5S.C38H43F6N3O6S.C37H40F7N3O5S/c1-5-10-30-37(54-26-21-31(55-22-26)39(43,44)45,14-9-18-49(30)33(51)32-28(38(40,41)42)12-8-17-47-32)34(52)48-19-15-36(23-46,16-20-48)27-11-6-7-13-29(27)53-24-35(3,4)25(2)50;1-5-9-31-37(54-26-20-32(55-22-26)39(43,44)45,13-8-17-49(31)33(51)27-21-47-16-12-28(27)38(40,41)42)34(52)48-18-14-36(23-46,15-19-48)29-10-6-7-11-30(29)53-24-35(3,4)25(2)50;1-4-9-31-36(53-26-22-32(54-24-26)38(42,43)44,14-8-18-47(31)33(49)27-23-45-17-13-28(27)37(39,40)41)34(50)46-19-15-35(51-3,16-20-46)29-11-5-6-12-30(29)52-21-7-10-25(2)48;1-3-8-30-35(52-25-21-31(53-23-25)37(42,43)44,13-7-17-47(30)32(49)26-22-45-16-12-27(26)36(39,40)41)33(50)46-18-14-34(38,15-19-46)28-10-4-5-11-29(28)51-20-6-9-24(2)48/h6-8,11-13,17,21-22,30,50H,2,5,9-10,14-16,18-20,24H2,1,3-4H3;6-7,10-12,16,20-22,31,50H,2,5,8-9,13-15,17-19,24H2,1,3-4H3;5-6,11-13,17,22-24,31H,4,7-10,14-16,18-21H2,1-3H3;4-5,10-12,16,21-23,30H,3,6-9,13-15,17-20H2,1-2H3/t30-,37+;31-,37+;31-,36+;30-,35+/m1111/s1
InChIKeyKXCCUISLGJJMOW-UJSWJVIGSA-N
MW3141.31 g/mol
LogP34.88
Rot. Bonds47

About 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one

5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one (PubChem CID 159265906) has the molecular formula C153H167F25N14O21S4 and a molecular weight of 3141.31 g/mol. Its IUPAC name is 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one.

Molecular Properties

Compound Name5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one
PubChem CID159265906
Molecular FormulaC153H167F25N14O21S4
Molecular Weight3141.31 g/mol
Exact Mass3139.09
IUPAC Name5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one
SMILESC=C(O)C(C)(C)COc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1.C=C(O)C(C)(C)COc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(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(F)(c2ccccc2OCCCC(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(OC)(c2ccccc2OCCCC(C)=O)CC1
InChIInChI=1S/2C39H42F6N4O5S.C38H43F6N3O6S.C37H40F7N3O5S/c1-5-10-30-37(54-26-21-31(55-22-26)39(43,44)45,14-9-18-49(30)33(51)32-28(38(40,41)42)12-8-17-47-32)34(52)48-19-15-36(23-46,16-20-48)27-11-6-7-13-29(27)53-24-35(3,4)25(2)50;1-5-9-31-37(54-26-20-32(55-22-26)39(43,44)45,13-8-17-49(31)33(51)27-21-47-16-12-28(27)38(40,41)42)34(52)48-18-14-36(23-46,15-19-48)29-10-6-7-11-30(29)53-24-35(3,4)25(2)50;1-4-9-31-36(53-26-22-32(54-24-26)38(42,43)44,14-8-18-47(31)33(49)27-23-45-17-13-28(27)37(39,40)41)34(50)46-19-15-35(51-3,16-20-46)29-11-5-6-12-30(29)52-21-7-10-25(2)48;1-3-8-30-35(52-25-21-31(53-23-25)37(42,43)44,13-7-17-47(30)32(49)26-22-45-16-12-27(26)36(39,40)41)33(50)46-18-14-34(38,15-19-46)28-10-4-5-11-29(28)51-20-6-9-24(2)48/h6-8,11-13,17,21-22,30,50H,2,5,9-10,14-16,18-20,24H2,1,3-4H3;6-7,10-12,16,20-22,31,50H,2,5,8-9,13-15,17-19,24H2,1,3-4H3;5-6,11-13,17,22-24,31H,4,7-10,14-16,18-21H2,1-3H3;4-5,10-12,16,21-23,30H,3,6-9,13-15,17-20H2,1-2H3/t30-,37+;31-,37+;31-,36+;30-,35+/m1111/s1
InChIKeyKXCCUISLGJJMOW-UJSWJVIGSA-N
XLogP34.88
TPSA419.29 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds47
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003141.31
LogP ≤ 534.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one 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-[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-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-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 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one?
The IUPAC name of 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one (CID 159265906) is 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one.
What is the SMILES notation for 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one?
The canonical SMILES for 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one is C=C(O)C(C)(C)COc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1.C=C(O)C(C)(C)COc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(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(F)(c2ccccc2OCCCC(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(OC)(c2ccccc2OCCCC(C)=O)CC1.
What is the InChIKey of 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one?
The InChIKey is KXCCUISLGJJMOW-UJSWJVIGSA-N. The full InChI is InChI=1S/2C39H42F6N4O5S.C38H43F6N3O6S.C37H40F7N3O5S/c1-5-10-30-37(54-26-21-31(55-22-26)39(43,44)45,14-9-18-49(30)33(51)32-28(38(40,41)42)12-8-17-47-32)34(52)48-19-15-36(23-46,16-20-48)27-11-6-7-13-29(27)53-24-35(3,4)25(2)50;1-5-9-31-37(54-26-20-32(55-22-26)39(43,44)45,13-8-17-49(31)33(51)27-21-47-16-12-28(27)38(40,41)42)34(52)48-18-14-36(23-46,15-19-48)29-10-6-7-11-30(29)53-24-35(3,4)25(2)50;1-4-9-31-36(53-26-22-32(54-24-26)38(42,43)44,14-8-18-47(31)33(49)27-23-45-17-13-28(27)37(39,40)41)34(50)46-19-15-35(51-3,16-20-46)29-11-5-6-12-30(29)52-21-7-10-25(2)48;1-3-8-30-35(52-25-21-31(53-23-25)37(42,43)44,13-7-17-47(30)32(49)26-22-45-16-12-27(26)36(39,40)41)33(50)46-18-14-34(38,15-19-46)28-10-4-5-11-29(28)51-20-6-9-24(2)48/h6-8,11-13,17,21-22,30,50H,2,5,9-10,14-16,18-20,24H2,1,3-4H3;6-7,10-12,16,20-22,31,50H,2,5,8-9,13-15,17-19,24H2,1,3-4H3;5-6,11-13,17,22-24,31H,4,7-10,14-16,18-21H2,1-3H3;4-5,10-12,16,21-23,30H,3,6-9,13-15,17-20H2,1-2H3/t30-,37+;31-,37+;31-,36+;30-,35+/m1111/s1.
What are the key properties of 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one?
5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one has a molecular weight of 3141.31 g/mol, XLogP of 34.88, 47 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-fluoro-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one;4-[2-(3-hydroxy-2,2-dimethylbut-3-enoxy)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-(3-hydroxy-2,2-dimethylbut-3-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;5-[2-[4-methoxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentan-2-one is sourced from PubChem (CID 159265906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).