trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C28H27BrClN3O3 — CID 90410798

About trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410798) has the molecular formula C28H27BrClN3O3 and a molecular weight of 568.90 g/mol. Its IUPAC name is trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90410798
• Molecular Formula: C28H27BrClN3O3
• Molecular Weight: 568.90 g/mol
• Exact Mass: 567.09
• IUPAC Name: trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(COc2cc(Cl)c3nc([C@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(Br)cc4)c3c2)nc1
• InChI: InChI=1S/C28H27BrClN3O3/c1-17-6-11-20(31-14-17)16-36-21-12-24(30)26-25(13-21)33(15-18-7-9-19(29)10-8-18)27(32-26)22-4-2-3-5-23(22)28(34)35/h6-14,22-23H,2-5,15-16H2,1H3,(H,34,35)/t22-,23-/m0/s1
• InChIKey: YUDZXBAUSZSJCS-GOTSBHOMSA-N
• XLogP: 7.14
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.90
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410798) is trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2cc(Cl)c3nc([C@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(Br)cc4)c3c2)nc1.

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

The InChIKey is YUDZXBAUSZSJCS-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H27BrClN3O3/c1-17-6-11-20(31-14-17)16-36-21-12-24(30)26-25(13-21)33(15-18-7-9-19(29)10-8-18)27(32-26)22-4-2-3-5-23(22)28(34)35/h6-14,22-23H,2-5,15-16H2,1H3,(H,34,35)/t22-,23-/m0/s1.

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

trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 568.90 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[1-[(4-bromophenyl)methyl]-4-chloro-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).