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

C30H25BrFN3O3 — CID 86281642

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

cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 86281642) has the molecular formula C30H25BrFN3O3 and a molecular weight of 574.45 g/mol. Its IUPAC name is cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 86281642
• Molecular Formula: C30H25BrFN3O3
• Molecular Weight: 574.45 g/mol
• Exact Mass: 573.11
• IUPAC Name: cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](C(=O)O)[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1F
• InChI: InChI=1S/C30H25BrFN3O3/c1-30(2)26(27(30)29(36)37)28-34-24-14-21(38-16-20-10-8-17-5-3-4-6-23(17)33-20)11-12-25(24)35(28)15-18-7-9-19(31)13-22(18)32/h3-14,26-27H,15-16H2,1-2H3,(H,36,37)/t26-,27+/m1/s1
• InChIKey: RSLCNTCITDEABE-SXOMAYOGSA-N
• XLogP: 6.94
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.45
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 86281642) is cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1F.

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

The InChIKey is RSLCNTCITDEABE-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H25BrFN3O3/c1-30(2)26(27(30)29(36)37)28-34-24-14-21(38-16-20-10-8-17-5-3-4-6-23(17)33-20)11-12-25(24)35(28)15-18-7-9-19(31)13-22(18)32/h3-14,26-27H,15-16H2,1-2H3,(H,36,37)/t26-,27+/m1/s1.

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

cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 574.45 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 86281642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).