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

C23H25FN4O3 — CID 93159780

IUPAC2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCC(C)C)c(=O)n([C@@H](C)c3ccccc3)c2=O)cc1F
InChIInChI=1S/C23H25FN4O3/c1-14(2)13-25-21(29)20-22(30)27(16(4)17-8-6-5-7-9-17)23(31)28(26-20)18-11-10-15(3)19(24)12-18/h5-12,14,16H,13H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyQEMLWPJYDLIQOL-INIZCTEOSA-N
MW424.48 g/mol
LogP2.84
Rot. Bonds6

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

2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93159780) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
PubChem CID93159780
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCC(C)C)c(=O)n([C@@H](C)c3ccccc3)c2=O)cc1F
InChIInChI=1S/C23H25FN4O3/c1-14(2)13-25-21(29)20-22(30)27(16(4)17-8-6-5-7-9-17)23(31)28(26-20)18-11-10-15(3)19(24)12-18/h5-12,14,16H,13H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyQEMLWPJYDLIQOL-INIZCTEOSA-N
XLogP2.84
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836337
2-(2-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158841
2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 93158985
4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004416
N,N-diethyl-2-(2-fluorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46003977
N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005862
4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005631

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (CID 93159780) is 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCC(C)C)c(=O)n([C@@H](C)c3ccccc3)c2=O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is QEMLWPJYDLIQOL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-14(2)13-25-21(29)20-22(30)27(16(4)17-8-6-5-7-9-17)23(31)28(26-20)18-11-10-15(3)19(24)12-18/h5-12,14,16H,13H2,1-4H3,(H,25,29)/t16-/m0/s1.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).