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

C25H20ClFN4O3 — CID 93159536

IUPAC2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O)c1ccccc1
InChIInChI=1S/C25H20ClFN4O3/c1-16(18-8-3-2-4-9-18)28-23(32)22-24(33)30(15-17-7-5-11-20(27)13-17)25(34)31(29-22)21-12-6-10-19(26)14-21/h2-14,16H,15H2,1H3,(H,28,32)/t16-/m1/s1
InChIKeyIQOHTIZCKRYHPC-MRXNPFEDSA-N
MW478.91 g/mol
LogP3.73
Rot. Bonds6

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

2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93159536) has the molecular formula C25H20ClFN4O3 and a molecular weight of 478.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
PubChem CID93159536
Molecular FormulaC25H20ClFN4O3
Molecular Weight478.91 g/mol
Exact Mass478.12
IUPAC Name2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O)c1ccccc1
InChIInChI=1S/C25H20ClFN4O3/c1-16(18-8-3-2-4-9-18)28-23(32)22-24(33)30(15-17-7-5-11-20(27)13-17)25(34)31(29-22)21-12-6-10-19(26)14-21/h2-14,16H,15H2,1H3,(H,28,32)/t16-/m1/s1
InChIKeyIQOHTIZCKRYHPC-MRXNPFEDSA-N
XLogP3.73
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159078
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158827
4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059
4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004408
N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159077
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004459

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (CID 93159536) is 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is C[C@@H](NC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O)c1ccccc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is IQOHTIZCKRYHPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H20ClFN4O3/c1-16(18-8-3-2-4-9-18)28-23(32)22-24(33)30(15-17-7-5-11-20(27)13-17)25(34)31(29-22)21-12-6-10-19(26)14-21/h2-14,16H,15H2,1H3,(H,28,32)/t16-/m1/s1.
What are the key properties of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 478.91 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).