2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid

C33H34F7NO2 — CID 126695249

About 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid

2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid (PubChem CID 126695249) has the molecular formula C33H34F7NO2 and a molecular weight of 609.63 g/mol. Its IUPAC name is 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid
• PubChem CID: 126695249
• Molecular Formula: C33H34F7NO2
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.25
• IUPAC Name: 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid
• SMILES: Cc1cc(F)ccc1-c1cc(C2CCC(C(C)(C)C(=O)O)CC2)ncc1C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H34F7NO2/c1-18-12-24(34)10-11-25(18)26-16-28(19-6-8-20(9-7-19)31(4,5)29(42)43)41-17-27(26)30(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h10-17,19-20H,6-9H2,1-5H3,(H,42,43)
• InChIKey: DBULCSILXVSLPW-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid (CID 126695249) is 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid is Cc1cc(F)ccc1-c1cc(C2CCC(C(C)(C)C(=O)O)CC2)ncc1C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid?

The InChIKey is DBULCSILXVSLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F7NO2/c1-18-12-24(34)10-11-25(18)26-16-28(19-6-8-20(9-7-19)31(4,5)29(42)43)41-17-27(26)30(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h10-17,19-20H,6-9H2,1-5H3,(H,42,43).

What are the key properties of 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid?

2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 609.63 g/mol, XLogP of 9.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 126695249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).