2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C37H36F4N4O3 — CID 90415477

About 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90415477) has the molecular formula C37H36F4N4O3 and a molecular weight of 660.71 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90415477
• Molecular Formula: C37H36F4N4O3
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.27
• IUPAC Name: 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCCCC1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1F
• InChI: InChI=1S/C37H36F4N4O3/c38-31-19-27(44-17-15-25(16-18-44)37(39,40)41)12-10-24(31)21-45-34-14-13-28(48-22-26-11-9-23-5-1-4-8-32(23)42-26)20-33(34)43-35(45)29-6-2-3-7-30(29)36(46)47/h1,4-5,8-14,19-20,25,29-30H,2-3,6-7,15-18,21-22H2,(H,46,47)
• InChIKey: GCQJNQCTWZOKRV-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90415477) is 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1F.

What is the InChIKey of 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is GCQJNQCTWZOKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F4N4O3/c38-31-19-27(44-17-15-25(16-18-44)37(39,40)41)12-10-24(31)21-45-34-14-13-28(48-22-26-11-9-23-5-1-4-8-32(23)42-26)20-33(34)43-35(45)29-6-2-3-7-30(29)36(46)47/h1,4-5,8-14,19-20,25,29-30H,2-3,6-7,15-18,21-22H2,(H,46,47).

What are the key properties of 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 660.71 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90415477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).