4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid

C32H28Cl2N4O3 — CID 146464522

IUPAC4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1c(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)ccnc1C(=O)O
InChIInChI=1S/C32H28Cl2N4O3/c1-4-21-22(10-11-35-29(21)32(40)41)20-14-24(33)28(25(34)15-20)31(39)36-16-23(19-8-6-5-7-9-19)30-37-26-12-17(2)18(3)13-27(26)38-30/h5-15,23H,4,16H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)
InChIKeyJHMKGBOZNUJSEG-UHFFFAOYSA-N
MW587.51 g/mol
LogP7.37
Rot. Bonds8

About 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid

4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid (PubChem CID 146464522) has the molecular formula C32H28Cl2N4O3 and a molecular weight of 587.51 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid
PubChem CID146464522
Molecular FormulaC32H28Cl2N4O3
Molecular Weight587.51 g/mol
Exact Mass586.15
IUPAC Name4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1c(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)ccnc1C(=O)O
InChIInChI=1S/C32H28Cl2N4O3/c1-4-21-22(10-11-35-29(21)32(40)41)20-14-24(33)28(25(34)15-20)31(39)36-16-23(19-8-6-5-7-9-19)30-37-26-12-17(2)18(3)13-27(26)38-30/h5-15,23H,4,16H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)
InChIKeyJHMKGBOZNUJSEG-UHFFFAOYSA-N
XLogP7.37
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid?
The IUPAC name of 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid (CID 146464522) is 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid is CCc1c(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)ccnc1C(=O)O.
What is the InChIKey of 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid?
The InChIKey is JHMKGBOZNUJSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O3/c1-4-21-22(10-11-35-29(21)32(40)41)20-14-24(33)28(25(34)15-20)31(39)36-16-23(19-8-6-5-7-9-19)30-37-26-12-17(2)18(3)13-27(26)38-30/h5-15,23H,4,16H2,1-3H3,(H,36,39)(H,37,38)(H,40,41).
What are the key properties of 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid?
4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid has a molecular weight of 587.51 g/mol, XLogP of 7.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-ethylpyridine-2-carboxylic acid is sourced from PubChem (CID 146464522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).