2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide

C21H13Cl2F4N5O — CID 45137150

IUPAC2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(F)cc21
InChIInChI=1S/C21H13Cl2F4N5O/c1-32-16-9-14(24)11(19(33)30-17-7-10(5-6-28-17)21(25,26)27)8-15(16)29-20(32)31-18-12(22)3-2-4-13(18)23/h2-9H,1H3,(H,29,31)(H,28,30,33)
InChIKeyJBSJGCABVVIKLQ-UHFFFAOYSA-N
MW498.27 g/mol
LogP6.43
Rot. Bonds4

About 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide (PubChem CID 45137150) has the molecular formula C21H13Cl2F4N5O and a molecular weight of 498.27 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide
PubChem CID45137150
Molecular FormulaC21H13Cl2F4N5O
Molecular Weight498.27 g/mol
Exact Mass497.04
IUPAC Name2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(F)cc21
InChIInChI=1S/C21H13Cl2F4N5O/c1-32-16-9-14(24)11(19(33)30-17-7-10(5-6-28-17)21(25,26)27)8-15(16)29-20(32)31-18-12(22)3-2-4-13(18)23/h2-9H,1H3,(H,29,31)(H,28,30,33)
InChIKeyJBSJGCABVVIKLQ-UHFFFAOYSA-N
XLogP6.43
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.27
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide (CID 45137150) is 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(F)cc21.
What is the InChIKey of 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
The InChIKey is JBSJGCABVVIKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F4N5O/c1-32-16-9-14(24)11(19(33)30-17-7-10(5-6-28-17)21(25,26)27)8-15(16)29-20(32)31-18-12(22)3-2-4-13(18)23/h2-9H,1H3,(H,29,31)(H,28,30,33).
What are the key properties of 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide?
2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide has a molecular weight of 498.27 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 45137150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).