[(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid

C153H174F24N12O24S4 — CID 161269598

IUPAC[(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid
SMILESC=C(O)C(C)(C)CCCOc1ccccc1C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1.C=C(O)C(C)(C)COc1ccccc1C1(O)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)CCCCOc1ccccc1C1(O)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(O)(c2ccccc2OCCC(C)C(=O)O)CC1
InChIInChI=1S/C40H47F6N3O5S.2C38H43F6N3O6S.C37H41F6N3O7S/c1-5-11-32-38(54-28-24-33(55-25-28)40(44,45)46,18-9-20-49(32)35(51)34-30(39(41,42)43)13-8-19-47-34)36(52)48-21-15-27(16-22-48)29-12-6-7-14-31(29)53-23-10-17-37(3,4)26(2)50;1-5-9-30-36(53-25-20-31(54-22-25)38(42,43)44,13-8-17-47(30)32(49)26-21-45-16-12-27(26)37(39,40)41)33(50)46-18-14-35(51,15-19-46)28-10-6-7-11-29(28)52-23-34(3,4)24(2)48;1-3-9-31-36(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(51,16-20-46)29-11-4-5-12-30(29)52-21-7-6-10-25(2)48;1-3-7-29-35(53-24-20-30(54-22-24)37(41,42)43,12-6-16-46(29)31(47)25-21-44-15-10-26(25)36(38,39)40)33(50)45-17-13-34(51,14-18-45)27-8-4-5-9-28(27)52-19-11-23(2)32(48)49/h6-8,12-14,19,24-25,27,32,50H,2,5,9-11,15-18,20-23H2,1,3-4H3;6-7,10-12,16,20-22,30,48,51H,2,5,8-9,13-15,17-19,23H2,1,3-4H3;4-5,11-13,17,22-24,31,48,51H,2-3,6-10,14-16,18-21H2,1H3;4-5,8-10,15,20-23,29,51H,3,6-7,11-14,16-19H2,1-2H3,(H,48,49)/t32-,38+;30-,36+;31-,36+;23?,29-,35+/m1111/s1
InChIKeyVDQGMNLOCKIWEH-PDLPZJNXSA-N
MW3149.35 g/mol
LogP34.39
Rot. Bonds49

About [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid

[(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid (PubChem CID 161269598) has the molecular formula C153H174F24N12O24S4 and a molecular weight of 3149.35 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid
PubChem CID161269598
Molecular FormulaC153H174F24N12O24S4
Molecular Weight3149.35 g/mol
Exact Mass3147.13
IUPAC Name[(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid
SMILESC=C(O)C(C)(C)CCCOc1ccccc1C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1.C=C(O)C(C)(C)COc1ccccc1C1(O)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)CCCCOc1ccccc1C1(O)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(O)(c2ccccc2OCCC(C)C(=O)O)CC1
InChIInChI=1S/C40H47F6N3O5S.2C38H43F6N3O6S.C37H41F6N3O7S/c1-5-11-32-38(54-28-24-33(55-25-28)40(44,45)46,18-9-20-49(32)35(51)34-30(39(41,42)43)13-8-19-47-34)36(52)48-21-15-27(16-22-48)29-12-6-7-14-31(29)53-23-10-17-37(3,4)26(2)50;1-5-9-30-36(53-25-20-31(54-22-25)38(42,43)44,13-8-17-47(30)32(49)26-21-45-16-12-27(26)37(39,40)41)33(50)46-18-14-35(51,15-19-46)28-10-6-7-11-29(28)52-23-34(3,4)24(2)48;1-3-9-31-36(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(51,16-20-46)29-11-4-5-12-30(29)52-21-7-6-10-25(2)48;1-3-7-29-35(53-24-20-30(54-22-24)37(41,42)43,12-6-16-46(29)31(47)25-21-44-15-10-26(25)36(38,39)40)33(50)45-17-13-34(51,14-18-45)27-8-4-5-9-28(27)52-19-11-23(2)32(48)49/h6-8,12-14,19,24-25,27,32,50H,2,5,9-11,15-18,20-23H2,1,3-4H3;6-7,10-12,16,20-22,30,48,51H,2,5,8-9,13-15,17-19,23H2,1,3-4H3;4-5,11-13,17,22-24,31,48,51H,2-3,6-10,14-16,18-21H2,1H3;4-5,8-10,15,20-23,29,51H,3,6-7,11-14,16-19H2,1-2H3,(H,48,49)/t32-,38+;30-,36+;31-,36+;23?,29-,35+/m1111/s1
InChIKeyVDQGMNLOCKIWEH-PDLPZJNXSA-N
XLogP34.39
TPSA446.56 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds49
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003149.35
LogP ≤ 534.39
H-Bond Donors ≤ 57
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 [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(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]butyl]cyclobutane-1-carboxylic acid
CID 52914022
(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
4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
CID 52913230
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid?
The IUPAC name of [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid (CID 161269598) is [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid.
What is the SMILES notation for [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid?
The canonical SMILES for [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid is C=C(O)C(C)(C)CCCOc1ccccc1C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1.C=C(O)C(C)(C)COc1ccccc1C1(O)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)CCCCOc1ccccc1C1(O)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(O)(c2ccccc2OCCC(C)C(=O)O)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid?
The InChIKey is VDQGMNLOCKIWEH-PDLPZJNXSA-N. The full InChI is InChI=1S/C40H47F6N3O5S.2C38H43F6N3O6S.C37H41F6N3O7S/c1-5-11-32-38(54-28-24-33(55-25-28)40(44,45)46,18-9-20-49(32)35(51)34-30(39(41,42)43)13-8-19-47-34)36(52)48-21-15-27(16-22-48)29-12-6-7-14-31(29)53-23-10-17-37(3,4)26(2)50;1-5-9-30-36(53-25-20-31(54-22-25)38(42,43)44,13-8-17-47(30)32(49)26-21-45-16-12-27(26)37(39,40)41)33(50)46-18-14-35(51,15-19-46)28-10-6-7-11-29(28)52-23-34(3,4)24(2)48;1-3-9-31-36(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(51,16-20-46)29-11-4-5-12-30(29)52-21-7-6-10-25(2)48;1-3-7-29-35(53-24-20-30(54-22-24)37(41,42)43,12-6-16-46(29)31(47)25-21-44-15-10-26(25)36(38,39)40)33(50)45-17-13-34(51,14-18-45)27-8-4-5-9-28(27)52-19-11-23(2)32(48)49/h6-8,12-14,19,24-25,27,32,50H,2,5,9-11,15-18,20-23H2,1,3-4H3;6-7,10-12,16,20-22,30,48,51H,2,5,8-9,13-15,17-19,23H2,1,3-4H3;4-5,11-13,17,22-24,31,48,51H,2-3,6-10,14-16,18-21H2,1H3;4-5,8-10,15,20-23,29,51H,3,6-7,11-14,16-19H2,1-2H3,(H,48,49)/t32-,38+;30-,36+;31-,36+;23?,29-,35+/m1111/s1.
What are the key properties of [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid?
[(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid has a molecular weight of 3149.35 g/mol, XLogP of 34.39, 49 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-(5-hydroxy-4,4-dimethylhex-5-enoxy)phenyl]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-(3-hydroxy-2,2-dimethylbut-3-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;[(2R,3S)-3-[4-hydroxy-4-[2-(5-hydroxyhex-5-enoxy)phenyl]piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;4-[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]-2-methylbutanoic acid is sourced from PubChem (CID 161269598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).