4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide

C24H16ClF3N6O3 — CID 91395317

IUPAC4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc(-c3cnnc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)n3)cc2)ccn1
InChIInChI=1S/C24H16ClF3N6O3/c25-18-6-3-15(10-17(18)24(26,27)28)22(36)33-23-32-20(11-31-34-23)14-1-4-16(5-2-14)37-12-13-7-8-30-19(9-13)21(29)35/h1-11H,12H2,(H2,29,35)(H,32,33,34,36)
InChIKeyYZUFXBOUQXUXNT-UHFFFAOYSA-N
MW528.88 g/mol
LogP4.54
Rot. Bonds7

About 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide

4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide (PubChem CID 91395317) has the molecular formula C24H16ClF3N6O3 and a molecular weight of 528.88 g/mol. Its IUPAC name is 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide
PubChem CID91395317
Molecular FormulaC24H16ClF3N6O3
Molecular Weight528.88 g/mol
Exact Mass528.09
IUPAC Name4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc(-c3cnnc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)n3)cc2)ccn1
InChIInChI=1S/C24H16ClF3N6O3/c25-18-6-3-15(10-17(18)24(26,27)28)22(36)33-23-32-20(11-31-34-23)14-1-4-16(5-2-14)37-12-13-7-8-30-19(9-13)21(29)35/h1-11H,12H2,(H2,29,35)(H,32,33,34,36)
InChIKeyYZUFXBOUQXUXNT-UHFFFAOYSA-N
XLogP4.54
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide (CID 91395317) is 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide is NC(=O)c1cc(COc2ccc(-c3cnnc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)n3)cc2)ccn1.
What is the InChIKey of 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide?
The InChIKey is YZUFXBOUQXUXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O3/c25-18-6-3-15(10-17(18)24(26,27)28)22(36)33-23-32-20(11-31-34-23)14-1-4-16(5-2-14)37-12-13-7-8-30-19(9-13)21(29)35/h1-11H,12H2,(H2,29,35)(H,32,33,34,36).
What are the key properties of 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide?
4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 528.88 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91395317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).