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

C22H18Cl2F7N5O3 — CID 88573308

IUPAC2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(F)F)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C22H18Cl2F7N5O3/c1-36-13-5-14(39-7-15(25)26)10(19(37)33-8-22(29,30)31)4-12(13)34-21(36)35-17-11(23)3-2-9(16(17)24)6-32-20(38)18(27)28/h2-5,15,18H,6-8H2,1H3,(H,32,38)(H,33,37)(H,34,35)
InChIKeyUWGOCQZJAGIPKY-UHFFFAOYSA-N
MW604.31 g/mol
LogP5.44
Rot. Bonds10

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

2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 88573308) has the molecular formula C22H18Cl2F7N5O3 and a molecular weight of 604.31 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)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-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID88573308
Molecular FormulaC22H18Cl2F7N5O3
Molecular Weight604.31 g/mol
Exact Mass603.07
IUPAC Name2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(F)F)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C22H18Cl2F7N5O3/c1-36-13-5-14(39-7-15(25)26)10(19(37)33-8-22(29,30)31)4-12(13)34-21(36)35-17-11(23)3-2-9(16(17)24)6-32-20(38)18(27)28/h2-5,15,18H,6-8H2,1H3,(H,32,38)(H,33,37)(H,34,35)
InChIKeyUWGOCQZJAGIPKY-UHFFFAOYSA-N
XLogP5.44
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.31
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)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-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 88573308) is 2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)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-[[(2,2-difluoroacetyl)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-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(F)F)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is UWGOCQZJAGIPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F7N5O3/c1-36-13-5-14(39-7-15(25)26)10(19(37)33-8-22(29,30)31)4-12(13)34-21(36)35-17-11(23)3-2-9(16(17)24)6-32-20(38)18(27)28/h2-5,15,18H,6-8H2,1H3,(H,32,38)(H,33,37)(H,34,35).
What are the key properties of 2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 604.31 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[[(2,2-difluoroacetyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 88573308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).