cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C38H34FN3O3 — CID 121291576

About cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 121291576) has the molecular formula C38H34FN3O3 and a molecular weight of 599.71 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 121291576
• Molecular Formula: C38H34FN3O3
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.26
• IUPAC Name: cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]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(-c2ccc(CF)cc2)c1
• InChI: InChI=1S/C38H34FN3O3/c39-22-25-12-14-27(15-13-25)29-8-5-6-26(20-29)23-42-36-19-18-31(45-24-30-17-16-28-7-1-4-11-34(28)40-30)21-35(36)41-37(42)32-9-2-3-10-33(32)38(43)44/h1,4-8,11-21,32-33H,2-3,9-10,22-24H2,(H,43,44)/t32-,33+/m1/s1
• InChIKey: RCSDGAPDNJUIQD-SAIUNTKASA-N
• XLogP: 8.71
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	8.71
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-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 121291576) is cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]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-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]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(-c2ccc(CF)cc2)c1.

What is the InChIKey of cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is RCSDGAPDNJUIQD-SAIUNTKASA-N. The full InChI is InChI=1S/C38H34FN3O3/c39-22-25-12-14-27(15-13-25)29-8-5-6-26(20-29)23-42-36-19-18-31(45-24-30-17-16-28-7-1-4-11-34(28)40-30)21-35(36)41-37(42)32-9-2-3-10-33(32)38(43)44/h1,4-8,11-21,32-33H,2-3,9-10,22-24H2,(H,43,44)/t32-,33+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[1-[[3-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 599.71 g/mol, XLogP of 8.71, 9 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-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121291576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).