trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C29H30FN3O3 — CID 90410200

About trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410200) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90410200
• Molecular Formula: C29H30FN3O3
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.23
• IUPAC Name: trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(Cn2c([C@@H]3CCCC[C@H]3C(=O)O)nc3c(F)cc(OCc4ccc(C)cn4)cc32)cc1
• InChI: InChI=1S/C29H30FN3O3/c1-18-7-10-20(11-8-18)16-33-26-14-22(36-17-21-12-9-19(2)15-31-21)13-25(30)27(26)32-28(33)23-5-3-4-6-24(23)29(34)35/h7-15,23-24H,3-6,16-17H2,1-2H3,(H,34,35)/t23-,24-/m1/s1
• InChIKey: IQUYSOFJZQZJJJ-DNQXCXABSA-N
• XLogP: 6.17
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410200) is trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(Cn2c([C@@H]3CCCC[C@H]3C(=O)O)nc3c(F)cc(OCc4ccc(C)cn4)cc32)cc1.

What is the InChIKey of trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is IQUYSOFJZQZJJJ-DNQXCXABSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-18-7-10-20(11-8-18)16-33-26-14-22(36-17-21-12-9-19(2)15-31-21)13-25(30)27(26)32-28(33)23-5-3-4-6-24(23)29(34)35/h7-15,23-24H,3-6,16-17H2,1-2H3,(H,34,35)/t23-,24-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 487.58 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[4-fluoro-1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).