cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C32H30FN3O3 — CID 118351673

About cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 118351673) has the molecular formula C32H30FN3O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118351673
• Molecular Formula: C32H30FN3O3
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.23
• IUPAC Name: cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(CF)c1
• InChI: InChI=1S/C32H30FN3O3/c33-18-21-6-5-7-22(16-21)19-36-30-15-14-25(39-20-24-13-12-23-8-1-4-11-28(23)34-24)17-29(30)35-31(36)26-9-2-3-10-27(26)32(37)38/h1,4-8,11-17,26-27H,2-3,9-10,18-20H2,(H,37,38)/t26-,27+/m1/s1
• InChIKey: LRPDGURUPVZWGN-SXOMAYOGSA-N
• XLogP: 7.04
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 118351673) is cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(CF)c1.

What is the InChIKey of cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is LRPDGURUPVZWGN-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H30FN3O3/c33-18-21-6-5-7-22(16-21)19-36-30-15-14-25(39-20-24-13-12-23-8-1-4-11-28(23)34-24)17-29(30)35-31(36)26-9-2-3-10-27(26)32(37)38/h1,4-8,11-17,26-27H,2-3,9-10,18-20H2,(H,37,38)/t26-,27+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 523.61 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[1-[[3-(fluoromethyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118351673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).