3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one

C113H127F18N9O18S3 — CID 159705756

About 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one

3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one (PubChem CID 159705756) has the molecular formula C113H127F18N9O18S3 and a molecular weight of 2337.47 g/mol. Its IUPAC name is 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one.

Molecular Properties

• Compound Name: 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one
• PubChem CID: 159705756
• Molecular Formula: C113H127F18N9O18S3
• Molecular Weight: 2337.47 g/mol
• Exact Mass: 2335.82
• IUPAC Name: 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OC)CC1CCC(=O)O.CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OC)CC1CCC(=O)O.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)=O)C(C)C)CC1
• InChI: InChI=1S/C41H49F6N3O5S.C36H39F6N3O7S.C36H39F6N3O6S/c1-5-11-34-39(55-29-24-35(56-25-29)41(45,46)47,18-10-20-50(34)37(52)36-32(40(42,43)44)14-8-19-48-36)38(53)49-21-16-28(17-22-49)31-12-6-7-15-33(31)54-23-9-13-30(26(2)3)27(4)51;1-3-8-27-34(52-23-19-28(53-21-23)36(40,41)42,14-7-17-45(27)31(48)30-25(35(37,38)39)10-6-16-43-30)32(49)44-18-15-33(50,20-22(44)12-13-29(46)47)24-9-4-5-11-26(24)51-2;1-3-8-28-34(51-24-20-29(52-21-24)36(40,41)42,15-7-17-45(28)32(48)31-26(35(37,38)39)10-6-16-43-31)33(49)44-18-14-22(19-23(44)12-13-30(46)47)25-9-4-5-11-27(25)50-2/h6-8,12,14-15,19,24-26,28,30,34H,5,9-11,13,16-18,20-23H2,1-4H3;4-6,9-11,16,19,21-22,27,50H,3,7-8,12-15,17-18,20H2,1-2H3,(H,46,47);4-6,9-11,16,20-23,28H,3,7-8,12-15,17-19H2,1-2H3,(H,46,47)/t30?,34-,39+;22?,27-,33?,34+;22?,23?,28-,34+/m111/s1
• InChIKey: MYEMEWMLUXGLHC-KYFZDCSUSA-N
• XLogP: 25.04
• TPSA: 327.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2337.47
LogP ≤ 5	25.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one?

The IUPAC name of 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one (CID 159705756) is 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one.

What is the SMILES notation for 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one?

The canonical SMILES for 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OC)CC1CCC(=O)O.CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OC)CC1CCC(=O)O.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)=O)C(C)C)CC1.

What is the InChIKey of 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one?

The InChIKey is MYEMEWMLUXGLHC-KYFZDCSUSA-N. The full InChI is InChI=1S/C41H49F6N3O5S.C36H39F6N3O7S.C36H39F6N3O6S/c1-5-11-34-39(55-29-24-35(56-25-29)41(45,46)47,18-10-20-50(34)37(52)36-32(40(42,43)44)14-8-19-48-36)38(53)49-21-16-28(17-22-49)31-12-6-7-15-33(31)54-23-9-13-30(26(2)3)27(4)51;1-3-8-27-34(52-23-19-28(53-21-23)36(40,41)42,14-7-17-45(27)31(48)30-25(35(37,38)39)10-6-16-43-30)32(49)44-18-15-33(50,20-22(44)12-13-29(46)47)24-9-4-5-11-26(24)51-2;1-3-8-28-34(51-24-20-29(52-21-24)36(40,41)42,15-7-17-45(28)32(48)31-26(35(37,38)39)10-6-16-43-31)33(49)44-18-14-22(19-23(44)12-13-30(46)47)25-9-4-5-11-27(25)50-2/h6-8,12,14-15,19,24-26,28,30,34H,5,9-11,13,16-18,20-23H2,1-4H3;4-6,9-11,16,19,21-22,27,50H,3,7-8,12-15,17-18,20H2,1-2H3,(H,46,47);4-6,9-11,16,20-23,28H,3,7-8,12-15,17-19H2,1-2H3,(H,46,47)/t30?,34-,39+;22?,27-,33?,34+;22?,23?,28-,34+/m111/s1.

What are the key properties of 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one?

3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one has a molecular weight of 2337.47 g/mol, XLogP of 25.04, 36 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;3-[4-(2-methoxyphenyl)-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-2-yl]propanoic acid;(3S)-3-propan-2-yl-6-[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]hexan-2-one is sourced from PubChem (CID 159705756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).