N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide

C21H14F3N7O2 — CID 146650001

IUPACN-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide
SMILESO=C(Nc1nc(NC(=O)c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)c1ccncc1
InChIInChI=1S/C21H14F3N7O2/c22-21(23,24)15-1-3-16(4-2-15)31-20(28-18(33)14-7-11-26-12-8-14)29-19(30-31)27-17(32)13-5-9-25-10-6-13/h1-12H,(H2,27,28,29,30,32,33)
InChIKeyJYTUBEGIYNENLB-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.58
Rot. Bonds5

About N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide

N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide (PubChem CID 146650001) has the molecular formula C21H14F3N7O2 and a molecular weight of 453.38 g/mol. Its IUPAC name is N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide
PubChem CID146650001
Molecular FormulaC21H14F3N7O2
Molecular Weight453.38 g/mol
Exact Mass453.12
IUPAC NameN-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide
SMILESO=C(Nc1nc(NC(=O)c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)c1ccncc1
InChIInChI=1S/C21H14F3N7O2/c22-21(23,24)15-1-3-16(4-2-15)31-20(28-18(33)14-7-11-26-12-8-14)29-19(30-31)27-17(32)13-5-9-25-10-6-13/h1-12H,(H2,27,28,29,30,32,33)
InChIKeyJYTUBEGIYNENLB-UHFFFAOYSA-N
XLogP3.58
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-chlorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]pyridine-3-carboxamide;N-[1-(4-chlorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]pyridine-4-carboxamide;3-fluoro-N-[5-[(3-fluoro-5-methylpyridine-4-carbonyl)amino]-1-phenyl-1,2,4-triazol-3-yl]-5-methylpyridine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
CID 161064740
N-(5-acetamido-1-phenyl-1,2,4-triazol-3-yl)benzamide
CID 134472153
N-[1-[4-(azetidin-1-yl)phenyl]-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]-2-methylbenzamide;imino-[3-[[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]carbamoyl]phenyl]iminoazanium;N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide;N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 160751029
N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
CID 146649994
N-[1-(4-chlorophenyl)-5-[(2-methylbenzoyl)amino]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
CID 146649862
N-[2-sulfanyl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 162551404
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756
1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-(trifluoromethyl)benzamide
CID 108727760
N-[2-bromo-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 23149635
N-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 70806875
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40868561

Frequently Asked Questions

What is the IUPAC name of N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide (CID 146650001) is N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide is O=C(Nc1nc(NC(=O)c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)c1ccncc1.
What is the InChIKey of N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide?
The InChIKey is JYTUBEGIYNENLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7O2/c22-21(23,24)15-1-3-16(4-2-15)31-20(28-18(33)14-7-11-26-12-8-14)29-19(30-31)27-17(32)13-5-9-25-10-6-13/h1-12H,(H2,27,28,29,30,32,33).
What are the key properties of N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide?
N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide has a molecular weight of 453.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 146650001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).