2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide

C24H25FN4O4 — CID 93159802

IUPAC2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n([C@H](C)c3ccccc3)c2=O)cc1F
InChIInChI=1S/C24H25FN4O4/c1-15-10-11-18(13-20(15)25)29-24(32)28(16(2)17-7-4-3-5-8-17)23(31)21(27-29)22(30)26-14-19-9-6-12-33-19/h3-5,7-8,10-11,13,16,19H,6,9,12,14H2,1-2H3,(H,26,30)/t16-,19+/m1/s1
InChIKeyWAWCYKHOYABQPR-APWZRJJASA-N
MW452.49 g/mol
LogP2.36
Rot. Bonds6

About 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide

2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93159802) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
PubChem CID93159802
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n([C@H](C)c3ccccc3)c2=O)cc1F
InChIInChI=1S/C24H25FN4O4/c1-15-10-11-18(13-20(15)25)29-24(32)28(16(2)17-7-4-3-5-8-17)23(31)21(27-29)22(30)26-14-19-9-6-12-33-19/h3-5,7-8,10-11,13,16,19H,6,9,12,14H2,1-2H3,(H,26,30)/t16-,19+/m1/s1
InChIKeyWAWCYKHOYABQPR-APWZRJJASA-N
XLogP2.36
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159780
2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159772
N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46005904
N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46005908
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159812
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159190
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159074
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004429
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159315
4-benzyl-2-(3-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005410
2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46149953
2-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159182

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (CID 93159802) is 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n([C@H](C)c3ccccc3)c2=O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is WAWCYKHOYABQPR-APWZRJJASA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-15-10-11-18(13-20(15)25)29-24(32)28(16(2)17-7-4-3-5-8-17)23(31)21(27-29)22(30)26-14-19-9-6-12-33-19/h3-5,7-8,10-11,13,16,19H,6,9,12,14H2,1-2H3,(H,26,30)/t16-,19+/m1/s1.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).