cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C29H27BrF3N3O4 — CID 90411748

About cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90411748) has the molecular formula C29H27BrF3N3O4 and a molecular weight of 618.45 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90411748
• Molecular Formula: C29H27BrF3N3O4
• Molecular Weight: 618.45 g/mol
• Exact Mass: 617.11
• IUPAC Name: cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4Br)c3c2)nc1
• InChI: InChI=1S/C29H27BrF3N3O4/c1-17-6-8-19(34-14-17)16-39-20-10-11-25-26(13-20)36(27(35-25)22-4-2-3-5-23(22)28(37)38)15-18-7-9-21(12-24(18)30)40-29(31,32)33/h6-14,22-23H,2-5,15-16H2,1H3,(H,37,38)/t22-,23+/m0/s1
• InChIKey: QWOLFXPCDNAVNH-XZOQPEGZSA-N
• XLogP: 7.39
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.45
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90411748) is cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4Br)c3c2)nc1.

What is the InChIKey of cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is QWOLFXPCDNAVNH-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H27BrF3N3O4/c1-17-6-8-19(34-14-17)16-39-20-10-11-25-26(13-20)36(27(35-25)22-4-2-3-5-23(22)28(37)38)15-18-7-9-21(12-24(18)30)40-29(31,32)33/h6-14,22-23H,2-5,15-16H2,1H3,(H,37,38)/t22-,23+/m0/s1.

What are the key properties of cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 618.45 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90411748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).