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

C32H24Cl2FN3O4 — CID 154995914

IUPAC2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
SMILESCOc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)N[C@H](c4ccc(Cl)cc4)C4CC4)cc3C(=O)O)[nH]c2cc1F
InChIInChI=1S/C32H24Cl2FN3O4/c1-42-27-15-26-25(14-24(27)35)36-30(37-26)21-3-2-4-23(34)28(21)20-12-9-18(13-22(20)32(40)41)31(39)38-29(16-5-6-16)17-7-10-19(33)11-8-17/h2-4,7-16,29H,5-6H2,1H3,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
InChIKeyMDPXFCKTWFYCNU-LJAQVGFWSA-N
MW604.47 g/mol
LogP7.93
Rot. Bonds8

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

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid (PubChem CID 154995914) has the molecular formula C32H24Cl2FN3O4 and a molecular weight of 604.47 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
PubChem CID154995914
Molecular FormulaC32H24Cl2FN3O4
Molecular Weight604.47 g/mol
Exact Mass603.11
IUPAC Name2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
SMILESCOc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)N[C@H](c4ccc(Cl)cc4)C4CC4)cc3C(=O)O)[nH]c2cc1F
InChIInChI=1S/C32H24Cl2FN3O4/c1-42-27-15-26-25(14-24(27)35)36-30(37-26)21-3-2-4-23(34)28(21)20-12-9-18(13-22(20)32(40)41)31(39)38-29(16-5-6-16)17-7-10-19(33)11-8-17/h2-4,7-16,29H,5-6H2,1H3,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
InChIKeyMDPXFCKTWFYCNU-LJAQVGFWSA-N
XLogP7.93
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.47
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid (CID 154995914) is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid is COc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)N[C@H](c4ccc(Cl)cc4)C4CC4)cc3C(=O)O)[nH]c2cc1F.
What is the InChIKey of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The InChIKey is MDPXFCKTWFYCNU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H24Cl2FN3O4/c1-42-27-15-26-25(14-24(27)35)36-30(37-26)21-3-2-4-23(34)28(21)20-12-9-18(13-22(20)32(40)41)31(39)38-29(16-5-6-16)17-7-10-19(33)11-8-17/h2-4,7-16,29H,5-6H2,1H3,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1.
What are the key properties of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid has a molecular weight of 604.47 g/mol, XLogP of 7.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154995914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).