2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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

C155H178F24N12O24S4 — CID 160617361

IUPAC2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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
SMILESC=C(O)C(C)(C)CCCOc1ccccc1C1(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)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)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OCCCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C40H47F6N3O6S.C39H45F6N3O6S.2C38H43F6N3O6S/c1-5-10-32-38(55-27-23-33(56-25-27)40(44,45)46,15-8-19-49(32)34(51)28-24-47-18-13-29(28)39(41,42)43)35(52)48-20-16-37(53,17-21-48)30-11-6-7-12-31(30)54-22-9-14-36(3,4)26(2)50;1-4-10-30-37(54-26-23-31(55-24-26)39(43,44)45,17-8-19-48(30)33(49)32-28(38(40,41)42)12-7-18-46-32)34(50)47-20-14-25(15-21-47)27-11-5-6-13-29(27)53-22-9-16-36(2,3)35(51)52;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/h6-7,11-13,18,23-25,32,50,53H,2,5,8-10,14-17,19-22H2,1,3-4H3;5-7,11-13,18,23-25,30H,4,8-10,14-17,19-22H2,1-3H3,(H,51,52);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/t32-,38+;30-,37+;30-,36+;31-,36+/m1111/s1
InChIKeyRGGOONNBKOYHEG-IUFLTITKSA-N
MW3177.41 g/mol
LogP35.17
Rot. Bonds50

About 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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

2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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 (PubChem CID 160617361) has the molecular formula C155H178F24N12O24S4 and a molecular weight of 3177.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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.

Molecular Properties

Compound Name2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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
PubChem CID160617361
Molecular FormulaC155H178F24N12O24S4
Molecular Weight3177.41 g/mol
Exact Mass3175.16
IUPAC Name2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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
SMILESC=C(O)C(C)(C)CCCOc1ccccc1C1(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)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)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OCCCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C40H47F6N3O6S.C39H45F6N3O6S.2C38H43F6N3O6S/c1-5-10-32-38(55-27-23-33(56-25-27)40(44,45)46,15-8-19-49(32)34(51)28-24-47-18-13-29(28)39(41,42)43)35(52)48-20-16-37(53,17-21-48)30-11-6-7-12-31(30)54-22-9-14-36(3,4)26(2)50;1-4-10-30-37(54-26-23-31(55-24-26)39(43,44)45,17-8-19-48(30)33(49)32-28(38(40,41)42)12-7-18-46-32)34(50)47-20-14-25(15-21-47)27-11-5-6-13-29(27)53-22-9-16-36(2,3)35(51)52;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/h6-7,11-13,18,23-25,32,50,53H,2,5,8-10,14-17,19-22H2,1,3-4H3;5-7,11-13,18,23-25,30H,4,8-10,14-17,19-22H2,1-3H3,(H,51,52);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/t32-,38+;30-,37+;30-,36+;31-,36+/m1111/s1
InChIKeyRGGOONNBKOYHEG-IUFLTITKSA-N
XLogP35.17
TPSA446.56 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds50
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003177.41
LogP ≤ 535.17
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 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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 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
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
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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?
The IUPAC name of 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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 (CID 160617361) is 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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.
What is the SMILES notation for 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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?
The canonical SMILES for 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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 is C=C(O)C(C)(C)CCCOc1ccccc1C1(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)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)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OCCCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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?
The InChIKey is RGGOONNBKOYHEG-IUFLTITKSA-N. The full InChI is InChI=1S/C40H47F6N3O6S.C39H45F6N3O6S.2C38H43F6N3O6S/c1-5-10-32-38(55-27-23-33(56-25-27)40(44,45)46,15-8-19-49(32)34(51)28-24-47-18-13-29(28)39(41,42)43)35(52)48-20-16-37(53,17-21-48)30-11-6-7-12-31(30)54-22-9-14-36(3,4)26(2)50;1-4-10-30-37(54-26-23-31(55-24-26)39(43,44)45,17-8-19-48(30)33(49)32-28(38(40,41)42)12-7-18-46-32)34(50)47-20-14-25(15-21-47)27-11-5-6-13-29(27)53-22-9-16-36(2,3)35(51)52;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/h6-7,11-13,18,23-25,32,50,53H,2,5,8-10,14-17,19-22H2,1,3-4H3;5-7,11-13,18,23-25,30H,4,8-10,14-17,19-22H2,1-3H3,(H,51,52);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/t32-,38+;30-,37+;30-,36+;31-,36+/m1111/s1.
What are the key properties of 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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?
2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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 has a molecular weight of 3177.41 g/mol, XLogP of 35.17, 50 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[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]pentanoic acid;[(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-hydroxy-4,4-dimethylhex-5-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 is sourced from PubChem (CID 160617361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).