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

C24H17F4N5O3 — CID 83289741

IUPAC4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccccn1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C24H17F4N5O3/c25-17-5-3-4-15(12-17)14-32-22(35)20(21(34)30-13-18-6-1-2-11-29-18)31-33(23(32)36)19-9-7-16(8-10-19)24(26,27)28/h1-12H,13-14H2,(H,30,34)
InChIKeyDNRSQMLMKBMVNM-UHFFFAOYSA-N
MW499.42 g/mol
LogP2.93
Rot. Bonds6

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

4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 83289741) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
PubChem CID83289741
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccccn1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C24H17F4N5O3/c25-17-5-3-4-15(12-17)14-32-22(35)20(21(34)30-13-18-6-1-2-11-29-18)31-33(23(32)36)19-9-7-16(8-10-19)24(26,27)28/h1-12H,13-14H2,(H,30,34)
InChIKeyDNRSQMLMKBMVNM-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

4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005389
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-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005390
2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46003997
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836139
2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835907
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
4-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835945
2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide
CID 46004063
2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003887
4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004408

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 83289741) is 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is O=C(NCc1ccccn1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is DNRSQMLMKBMVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3/c25-17-5-3-4-15(12-17)14-32-22(35)20(21(34)30-13-18-6-1-2-11-29-18)31-33(23(32)36)19-9-7-16(8-10-19)24(26,27)28/h1-12H,13-14H2,(H,30,34).
What are the key properties of 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-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 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 83289741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).