6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

C17H13Cl2F3N6O — CID 10456158

IUPAC6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cnc(Nc3ccc(Cl)cc3Cl)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C17H13Cl2F3N6O/c1-8-25-15(28-27-8)7-24-16(29)10-6-23-14(5-11(10)17(20,21)22)26-13-3-2-9(18)4-12(13)19/h2-6H,7H2,1H3,(H,23,26)(H,24,29)(H,25,27,28)
InChIKeyNRDXXGDBTKBXNH-UHFFFAOYSA-N
MW445.23 g/mol
LogP4.51
Rot. Bonds5

About 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 10456158) has the molecular formula C17H13Cl2F3N6O and a molecular weight of 445.23 g/mol. Its IUPAC name is 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID10456158
Molecular FormulaC17H13Cl2F3N6O
Molecular Weight445.23 g/mol
Exact Mass444.05
IUPAC Name6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cnc(Nc3ccc(Cl)cc3Cl)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C17H13Cl2F3N6O/c1-8-25-15(28-27-8)7-24-16(29)10-6-23-14(5-11(10)17(20,21)22)26-13-3-2-9(18)4-12(13)19/h2-6H,7H2,1H3,(H,23,26)(H,24,29)(H,25,27,28)
InChIKeyNRDXXGDBTKBXNH-UHFFFAOYSA-N
XLogP4.51
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 10456158) is 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(CNC(=O)c2cnc(Nc3ccc(Cl)cc3Cl)cc2C(F)(F)F)n[nH]1.
What is the InChIKey of 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is NRDXXGDBTKBXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N6O/c1-8-25-15(28-27-8)7-24-16(29)10-6-23-14(5-11(10)17(20,21)22)26-13-3-2-9(18)4-12(13)19/h2-6H,7H2,1H3,(H,23,26)(H,24,29)(H,25,27,28).
What are the key properties of 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide?
6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 445.23 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichloroanilino)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 10456158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).