2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C23H23Cl2F4N5O2 — CID 56837365

IUPAC2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(F)cc21
InChIInChI=1S/C23H23Cl2F4N5O2/c1-22(2,3)20(36)30-9-11-5-6-13(24)18(17(11)25)33-21-32-15-7-12(14(26)8-16(15)34(21)4)19(35)31-10-23(27,28)29/h5-8H,9-10H2,1-4H3,(H,30,36)(H,31,35)(H,32,33)
InChIKeyQVQNYBHLJMPSMW-UHFFFAOYSA-N
MW548.37 g/mol
LogP5.72
Rot. Bonds6

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 56837365) has the molecular formula C23H23Cl2F4N5O2 and a molecular weight of 548.37 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID56837365
Molecular FormulaC23H23Cl2F4N5O2
Molecular Weight548.37 g/mol
Exact Mass547.12
IUPAC Name2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(F)cc21
InChIInChI=1S/C23H23Cl2F4N5O2/c1-22(2,3)20(36)30-9-11-5-6-13(24)18(17(11)25)33-21-32-15-7-12(14(26)8-16(15)34(21)4)19(35)31-10-23(27,28)29/h5-8H,9-10H2,1-4H3,(H,30,36)(H,31,35)(H,32,33)
InChIKeyQVQNYBHLJMPSMW-UHFFFAOYSA-N
XLogP5.72
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.37
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 56837365) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(F)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is QVQNYBHLJMPSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F4N5O2/c1-22(2,3)20(36)30-9-11-5-6-13(24)18(17(11)25)33-21-32-15-7-12(14(26)8-16(15)34(21)4)19(35)31-10-23(27,28)29/h5-8H,9-10H2,1-4H3,(H,30,36)(H,31,35)(H,32,33).
What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 548.37 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 56837365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).