2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide

C25H20F2N4O3 — CID 93158827

IUPAC2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(F)c2)c1=O)c1ccccc1
InChIInChI=1S/C25H20F2N4O3/c1-16(18-9-3-2-4-10-18)28-23(32)22-24(33)30(15-17-8-7-11-19(26)14-17)25(34)31(29-22)21-13-6-5-12-20(21)27/h2-14,16H,15H2,1H3,(H,28,32)/t16-/m1/s1
InChIKeyDOADGGPJPMZZQC-MRXNPFEDSA-N
MW462.46 g/mol
LogP3.21
Rot. Bonds6

About 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide

2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93158827) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
PubChem CID93158827
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(F)c2)c1=O)c1ccccc1
InChIInChI=1S/C25H20F2N4O3/c1-16(18-9-3-2-4-10-18)28-23(32)22-24(33)30(15-17-8-7-11-19(26)14-17)25(34)31(29-22)21-13-6-5-12-20(21)27/h2-14,16H,15H2,1H3,(H,28,32)/t16-/m1/s1
InChIKeyDOADGGPJPMZZQC-MRXNPFEDSA-N
XLogP3.21
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 46003924
4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159078
2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46003948
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159536
4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159077
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158885
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (CID 93158827) is 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(F)c2)c1=O)c1ccccc1.
What is the InChIKey of 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is DOADGGPJPMZZQC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-16(18-9-3-2-4-10-18)28-23(32)22-24(33)30(15-17-8-7-11-19(26)14-17)25(34)31(29-22)21-13-6-5-12-20(21)27/h2-14,16H,15H2,1H3,(H,28,32)/t16-/m1/s1.
What are the key properties of 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93158827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).