2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid

C24H25ClF4N4O4 — CID 123723505

IUPAC2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)O)c(OCC(F)F)cc3n2CC(F)F)c1
InChIInChI=1S/C24H25ClF4N4O4/c1-24(2,3)22(36)30-9-12-4-5-14(25)15(6-12)31-23-32-16-7-13(21(34)35)18(37-11-20(28)29)8-17(16)33(23)10-19(26)27/h4-8,19-20H,9-11H2,1-3H3,(H,30,36)(H,31,32)(H,34,35)
InChIKeyTXJUOPCCBPGWAI-UHFFFAOYSA-N
MW544.93 g/mol
LogP5.70
Rot. Bonds10

About 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid

2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid (PubChem CID 123723505) has the molecular formula C24H25ClF4N4O4 and a molecular weight of 544.93 g/mol. Its IUPAC name is 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid
PubChem CID123723505
Molecular FormulaC24H25ClF4N4O4
Molecular Weight544.93 g/mol
Exact Mass544.15
IUPAC Name2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)O)c(OCC(F)F)cc3n2CC(F)F)c1
InChIInChI=1S/C24H25ClF4N4O4/c1-24(2,3)22(36)30-9-12-4-5-14(25)15(6-12)31-23-32-16-7-13(21(34)35)18(37-11-20(28)29)8-17(16)33(23)10-19(26)27/h4-8,19-20H,9-11H2,1-3H3,(H,30,36)(H,31,32)(H,34,35)
InChIKeyTXJUOPCCBPGWAI-UHFFFAOYSA-N
XLogP5.70
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.93
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid (CID 123723505) is 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid is CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)O)c(OCC(F)F)cc3n2CC(F)F)c1.
What is the InChIKey of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid?
The InChIKey is TXJUOPCCBPGWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N4O4/c1-24(2,3)22(36)30-9-12-4-5-14(25)15(6-12)31-23-32-16-7-13(21(34)35)18(37-11-20(28)29)8-17(16)33(23)10-19(26)27/h4-8,19-20H,9-11H2,1-3H3,(H,30,36)(H,31,32)(H,34,35).
What are the key properties of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid?
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid has a molecular weight of 544.93 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 123723505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).