N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C22H23FN4O3 — CID 93158801

IUPACN-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C22H23FN4O3/c1-4-15(3)24-20(28)19-21(29)26(13-16-11-9-14(2)10-12-16)22(30)27(25-19)18-8-6-5-7-17(18)23/h5-12,15H,4,13H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyDNBJFPHHASMQJY-HNNXBMFYSA-N
MW410.45 g/mol
LogP2.42
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 93158801) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID93158801
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C22H23FN4O3/c1-4-15(3)24-20(28)19-21(29)26(13-16-11-9-14(2)10-12-16)22(30)27(25-19)18-8-6-5-7-17(18)23/h5-12,15H,4,13H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyDNBJFPHHASMQJY-HNNXBMFYSA-N
XLogP2.42
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003853
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158789
N-[(2S)-butan-2-yl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159051
2-(2-fluorophenyl)-N-(2-methoxyethyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003850
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158885
N-ethyl-2-(2-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835689
4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004010
2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003863
2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 46003924
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-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003772
2-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158827

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 93158801) is N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is CC[C@H](C)NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is DNBJFPHHASMQJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-4-15(3)24-20(28)19-21(29)26(13-16-11-9-14(2)10-12-16)22(30)27(25-19)18-8-6-5-7-17(18)23/h5-12,15H,4,13H2,1-3H3,(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93158801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).