2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C25H19Cl3F5N5O3S — CID 88573403

IUPAC2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)c3ccc(Cl)s3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C25H19Cl3F5N5O3S/c1-38-15-7-16(41-9-19(29)30)12(22(39)35-10-25(31,32)33)6-14(15)36-24(38)37-21-13(26)3-2-11(20(21)28)8-34-23(40)17-4-5-18(27)42-17/h2-7,19H,8-10H2,1H3,(H,34,40)(H,35,39)(H,36,37)
InChIKeyXDKKFYKAOFNJOA-UHFFFAOYSA-N
MW670.87 g/mol
LogP7.20
Rot. Bonds10

About 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 88573403) has the molecular formula C25H19Cl3F5N5O3S and a molecular weight of 670.87 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID88573403
Molecular FormulaC25H19Cl3F5N5O3S
Molecular Weight670.87 g/mol
Exact Mass669.02
IUPAC Name2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)c3ccc(Cl)s3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C25H19Cl3F5N5O3S/c1-38-15-7-16(41-9-19(29)30)12(22(39)35-10-25(31,32)33)6-14(15)36-24(38)37-21-13(26)3-2-11(20(21)28)8-34-23(40)17-4-5-18(27)42-17/h2-7,19H,8-10H2,1H3,(H,34,40)(H,35,39)(H,36,37)
InChIKeyXDKKFYKAOFNJOA-UHFFFAOYSA-N
XLogP7.20
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.87
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 88573403) is 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)c3ccc(Cl)s3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is XDKKFYKAOFNJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3F5N5O3S/c1-38-15-7-16(41-9-19(29)30)12(22(39)35-10-25(31,32)33)6-14(15)36-24(38)37-21-13(26)3-2-11(20(21)28)8-34-23(40)17-4-5-18(27)42-17/h2-7,19H,8-10H2,1H3,(H,34,40)(H,35,39)(H,36,37).
What are the key properties of 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 670.87 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 88573403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).