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

C34H35F7N2O3 — CID 118509733

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

2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid (PubChem CID 118509733) has the molecular formula C34H35F7N2O3 and a molecular weight of 652.65 g/mol. Its IUPAC name is 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid
• PubChem CID: 118509733
• Molecular Formula: C34H35F7N2O3
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.25
• IUPAC Name: 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C2(C)CCCC(CC(=O)O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H35F7N2O3/c1-19-11-24(35)8-9-25(19)26-16-28(32(4)10-6-7-20(17-32)12-29(44)45)42-18-27(26)43(5)30(46)31(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h8-9,11,13-16,18,20H,6-7,10,12,17H2,1-5H3,(H,44,45)
• InChIKey: OUVZPSHLKWIEQH-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid (CID 118509733) is 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid.

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

The canonical SMILES for 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid is Cc1cc(F)ccc1-c1cc(C2(C)CCCC(CC(=O)O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is OUVZPSHLKWIEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F7N2O3/c1-19-11-24(35)8-9-25(19)26-16-28(32(4)10-6-7-20(17-32)12-29(44)45)42-18-27(26)43(5)30(46)31(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h8-9,11,13-16,18,20H,6-7,10,12,17H2,1-5H3,(H,44,45).

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

2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid has a molecular weight of 652.65 g/mol, XLogP of 9.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid is sourced from PubChem (CID 118509733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).