2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid

C31H21Cl3FN3O3 — CID 155004164

IUPAC2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
SMILESO=C(NC(c1ccc(Cl)cc1)C1CC1)c1ccc(-c2c(Cl)cccc2-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(=O)O)c1
InChIInChI=1S/C31H21Cl3FN3O3/c32-18-9-6-16(7-10-18)28(15-4-5-15)38-30(39)17-8-11-19(21(12-17)31(40)41)27-20(2-1-3-22(27)33)29-36-25-13-23(34)24(35)14-26(25)37-29/h1-3,6-15,28H,4-5H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyCPKAZNXONWXUSA-UHFFFAOYSA-N
MW608.88 g/mol
LogP8.58
Rot. Bonds7

About 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid

2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid (PubChem CID 155004164) has the molecular formula C31H21Cl3FN3O3 and a molecular weight of 608.88 g/mol. Its IUPAC name is 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
PubChem CID155004164
Molecular FormulaC31H21Cl3FN3O3
Molecular Weight608.88 g/mol
Exact Mass607.06
IUPAC Name2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
SMILESO=C(NC(c1ccc(Cl)cc1)C1CC1)c1ccc(-c2c(Cl)cccc2-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(=O)O)c1
InChIInChI=1S/C31H21Cl3FN3O3/c32-18-9-6-16(7-10-18)28(15-4-5-15)38-30(39)17-8-11-19(21(12-17)31(40)41)27-20(2-1-3-22(27)33)29-36-25-13-23(34)24(35)14-26(25)37-29/h1-3,6-15,28H,4-5H2,(H,36,37)(H,38,39)(H,40,41)
InChIKeyCPKAZNXONWXUSA-UHFFFAOYSA-N
XLogP8.58
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.88
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid (CID 155004164) is 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid is O=C(NC(c1ccc(Cl)cc1)C1CC1)c1ccc(-c2c(Cl)cccc2-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The InChIKey is CPKAZNXONWXUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl3FN3O3/c32-18-9-6-16(7-10-18)28(15-4-5-15)38-30(39)17-8-11-19(21(12-17)31(40)41)27-20(2-1-3-22(27)33)29-36-25-13-23(34)24(35)14-26(25)37-29/h1-3,6-15,28H,4-5H2,(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid has a molecular weight of 608.88 g/mol, XLogP of 8.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 155004164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).