2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide

C24H17F4N5O3 — CID 46003997

IUPAC2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccccn1)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H17F4N5O3/c25-18-9-1-2-10-19(18)33-23(36)32(14-15-6-5-7-16(12-15)24(26,27)28)22(35)20(31-33)21(34)30-13-17-8-3-4-11-29-17/h1-12H,13-14H2,(H,30,34)
InChIKeyJUNLQSRDVKHYFM-UHFFFAOYSA-N
MW499.42 g/mol
LogP2.93
Rot. Bonds6

About 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide

2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46003997) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID46003997
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccccn1)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C24H17F4N5O3/c25-18-9-1-2-10-19(18)33-23(36)32(14-15-6-5-7-16(12-15)24(26,27)28)22(35)20(31-33)21(34)30-13-17-8-3-4-11-29-17/h1-12H,13-14H2,(H,30,34)
InChIKeyJUNLQSRDVKHYFM-UHFFFAOYSA-N
XLogP2.93
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003887
4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 83289741
2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid
CID 46003643
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158885
2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46003812
4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005389
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004563
4-benzyl-2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003772
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003900
4-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835945
2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 46003924

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 46003997) is 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is O=C(NCc1ccccn1)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is JUNLQSRDVKHYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3/c25-18-9-1-2-10-19(18)33-23(36)32(14-15-6-5-7-16(12-15)24(26,27)28)22(35)20(31-33)21(34)30-13-17-8-3-4-11-29-17/h1-12H,13-14H2,(H,30,34).
What are the key properties of 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46003997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).