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

C26H23FN4O4 — CID 46003948

IUPAC2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1cccc(Cn2c(=O)c(C(=O)NC(C)c3ccccc3)nn(-c3ccccc3F)c2=O)c1
InChIInChI=1S/C26H23FN4O4/c1-17(19-10-4-3-5-11-19)28-24(32)23-25(33)30(16-18-9-8-12-20(15-18)35-2)26(34)31(29-23)22-14-7-6-13-21(22)27/h3-15,17H,16H2,1-2H3,(H,28,32)
InChIKeyGHFBXSYHTOJYDZ-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.08
Rot. Bonds7

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

2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46003948) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
PubChem CID46003948
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1cccc(Cn2c(=O)c(C(=O)NC(C)c3ccccc3)nn(-c3ccccc3F)c2=O)c1
InChIInChI=1S/C26H23FN4O4/c1-17(19-10-4-3-5-11-19)28-24(32)23-25(33)30(16-18-9-8-12-20(15-18)35-2)26(34)31(29-23)22-14-7-6-13-21(22)27/h3-15,17H,16H2,1-2H3,(H,28,32)
InChIKeyGHFBXSYHTOJYDZ-UHFFFAOYSA-N
XLogP3.08
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158827
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004459
2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159415
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
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-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159536
2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 42836536
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (CID 46003948) is 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is COc1cccc(Cn2c(=O)c(C(=O)NC(C)c3ccccc3)nn(-c3ccccc3F)c2=O)c1.
What is the InChIKey of 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is GHFBXSYHTOJYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-17(19-10-4-3-5-11-19)28-24(32)23-25(33)30(16-18-9-8-12-20(15-18)35-2)26(34)31(29-23)22-14-7-6-13-21(22)27/h3-15,17H,16H2,1-2H3,(H,28,32).
What are the key properties of 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 474.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46003948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).