2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C23H20Cl2F8N6O3 — CID 88573411

IUPAC2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(N)C(F)(F)F)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C23H20Cl2F8N6O3/c1-39-13-5-14(42-7-15(26)27)10(19(40)36-8-22(28,29)30)4-12(13)37-21(39)38-17-11(24)3-2-9(16(17)25)6-35-20(41)18(34)23(31,32)33/h2-5,15,18H,6-8,34H2,1H3,(H,35,41)(H,36,40)(H,37,38)
InChIKeyPDNJPIYJKQMFDZ-UHFFFAOYSA-N
MW651.34 g/mol
LogP5.07
Rot. Bonds10

About 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 88573411) has the molecular formula C23H20Cl2F8N6O3 and a molecular weight of 651.34 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID88573411
Molecular FormulaC23H20Cl2F8N6O3
Molecular Weight651.34 g/mol
Exact Mass650.08
IUPAC Name2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(N)C(F)(F)F)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C23H20Cl2F8N6O3/c1-39-13-5-14(42-7-15(26)27)10(19(40)36-8-22(28,29)30)4-12(13)37-21(39)38-17-11(24)3-2-9(16(17)25)6-35-20(41)18(34)23(31,32)33/h2-5,15,18H,6-8,34H2,1H3,(H,35,41)(H,36,40)(H,37,38)
InChIKeyPDNJPIYJKQMFDZ-UHFFFAOYSA-N
XLogP5.07
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.34
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-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-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 88573411) is 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(N)C(F)(F)F)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21.
What is the InChIKey of 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is PDNJPIYJKQMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F8N6O3/c1-39-13-5-14(42-7-15(26)27)10(19(40)36-8-22(28,29)30)4-12(13)37-21(39)38-17-11(24)3-2-9(16(17)25)6-35-20(41)18(34)23(31,32)33/h2-5,15,18H,6-8,34H2,1H3,(H,35,41)(H,36,40)(H,37,38).
What are the key properties of 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 651.34 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-2,6-dichloroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 88573411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).