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

C34H31F3N4O3 — CID 90414226

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

cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90414226) has the molecular formula C34H31F3N4O3 and a molecular weight of 600.64 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90414226
• Molecular Formula: C34H31F3N4O3
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.23
• IUPAC Name: cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CC(F)(F)C2)cc1F
• InChI: InChI=1S/C34H31F3N4O3/c35-28-15-24(40-19-34(36,37)20-40)12-10-22(28)17-41-31-14-13-25(44-18-23-11-9-21-5-1-4-8-29(21)38-23)16-30(31)39-32(41)26-6-2-3-7-27(26)33(42)43/h1,4-5,8-16,26-27H,2-3,6-7,17-20H2,(H,42,43)/t26-,27+/m0/s1
• InChIKey: RFIAYSMDWQWKQT-RRPNLBNLSA-N
• XLogP: 7.16
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90414226) is cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(N2CC(F)(F)C2)cc1F.

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

The InChIKey is RFIAYSMDWQWKQT-RRPNLBNLSA-N. The full InChI is InChI=1S/C34H31F3N4O3/c35-28-15-24(40-19-34(36,37)20-40)12-10-22(28)17-41-31-14-13-25(44-18-23-11-9-21-5-1-4-8-29(21)38-23)16-30(31)39-32(41)26-6-2-3-7-27(26)33(42)43/h1,4-5,8-16,26-27H,2-3,6-7,17-20H2,(H,42,43)/t26-,27+/m0/s1.

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

cis-(1R,2S)-2-[1-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 600.64 g/mol, XLogP of 7.16, 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-[[4-(3,3-difluoroazetidin-1-yl)-2-fluorophenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90414226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).