2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid

C33H31F7N2O3 — CID 126695313

About 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid

2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid (PubChem CID 126695313) has the molecular formula C33H31F7N2O3 and a molecular weight of 636.61 g/mol. Its IUPAC name is 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid
• PubChem CID: 126695313
• Molecular Formula: C33H31F7N2O3
• Molecular Weight: 636.61 g/mol
• Exact Mass: 636.22
• IUPAC Name: 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid
• SMILES: Cc1cc(F)ccc1-c1cc([C@H]2CC=C(CC(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H31F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h5,9-11,13-17,20H,6-8,12H2,1-4H3,(H,43,44)/t20-/m0/s1
• InChIKey: XUYFZTDAQUOXDT-FQEVSTJZSA-N
• XLogP: 8.84
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid?

The IUPAC name of 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid (CID 126695313) is 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid?

The canonical SMILES for 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid is Cc1cc(F)ccc1-c1cc([C@H]2CC=C(CC(=O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid?

The InChIKey is XUYFZTDAQUOXDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H31F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h5,9-11,13-17,20H,6-8,12H2,1-4H3,(H,43,44)/t20-/m0/s1.

What are the key properties of 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid?

2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid has a molecular weight of 636.61 g/mol, XLogP of 8.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid is sourced from PubChem (CID 126695313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).