N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C23H16ClF3N6O2 — CID 16730790

IUPACN-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C23H16ClF3N6O2/c1-13-17(7-9-20(30-13)23(25,26)27)22(35)31-15-4-8-18(24)19(10-15)32-21(34)14-2-5-16(6-3-14)33-12-28-11-29-33/h2-12H,1H3,(H,31,35)(H,32,34)
InChIKeyKOICNWWEKCGMBV-UHFFFAOYSA-N
MW500.87 g/mol
LogP5.15
Rot. Bonds5

About N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 16730790) has the molecular formula C23H16ClF3N6O2 and a molecular weight of 500.87 g/mol. Its IUPAC name is N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID16730790
Molecular FormulaC23H16ClF3N6O2
Molecular Weight500.87 g/mol
Exact Mass500.10
IUPAC NameN-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C23H16ClF3N6O2/c1-13-17(7-9-20(30-13)23(25,26)27)22(35)31-15-4-8-18(24)19(10-15)32-21(34)14-2-5-16(6-3-14)33-12-28-11-29-33/h2-12H,1H3,(H,31,35)(H,32,34)
InChIKeyKOICNWWEKCGMBV-UHFFFAOYSA-N
XLogP5.15
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 16730790) is N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KOICNWWEKCGMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O2/c1-13-17(7-9-20(30-13)23(25,26)27)22(35)31-15-4-8-18(24)19(10-15)32-21(34)14-2-5-16(6-3-14)33-12-28-11-29-33/h2-12H,1H3,(H,31,35)(H,32,34).
What are the key properties of N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 500.87 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 16730790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).