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

C34H36F6N2O3 — CID 126695350

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

2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid (PubChem CID 126695350) has the molecular formula C34H36F6N2O3 and a molecular weight of 634.66 g/mol. Its IUPAC name is 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(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-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid
• PubChem CID: 126695350
• Molecular Formula: C34H36F6N2O3
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.26
• IUPAC Name: 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid
• SMILES: Cc1ccccc1-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/C34H36F6N2O3/c1-20-9-6-7-11-25(20)26-17-28(32(4)12-8-10-21(18-32)13-29(43)44)41-19-27(26)42(5)30(45)31(2,3)22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h6-7,9,11,14-17,19,21H,8,10,12-13,18H2,1-5H3,(H,43,44)
• InChIKey: LQEZSZHBWHMYIJ-UHFFFAOYSA-N
• XLogP: 8.96
• 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	634.66
LogP ≤ 5	8.96
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-(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-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid (CID 126695350) is 2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(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-(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-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid is Cc1ccccc1-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-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid?

The InChIKey is LQEZSZHBWHMYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N2O3/c1-20-9-6-7-11-25(20)26-17-28(32(4)12-8-10-21(18-32)13-29(43)44)41-19-27(26)42(5)30(45)31(2,3)22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h6-7,9,11,14-17,19,21H,8,10,12-13,18H2,1-5H3,(H,43,44).

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

2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid has a molecular weight of 634.66 g/mol, XLogP of 8.96, 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-(2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid is sourced from PubChem (CID 126695350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).