4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

C22H18F4N4O3 — CID 42836208

IUPAC4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O)N1CCCC1
InChIInChI=1S/C22H18F4N4O3/c23-16-8-6-14(7-9-16)13-29-20(32)18(19(31)28-10-1-2-11-28)27-30(21(29)33)17-5-3-4-15(12-17)22(24,25)26/h3-9,12H,1-2,10-11,13H2
InChIKeyVWVVFCYWXUVFIJ-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.84
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 42836208) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID42836208
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O)N1CCCC1
InChIInChI=1S/C22H18F4N4O3/c23-16-8-6-14(7-9-16)13-29-20(32)18(19(31)28-10-1-2-11-28)27-30(21(29)33)17-5-3-4-15(12-17)22(24,25)26/h3-9,12H,1-2,10-11,13H2
InChIKeyVWVVFCYWXUVFIJ-UHFFFAOYSA-N
XLogP2.84
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005012
4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005631
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 98415659
4-benzyl-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004301
ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158941
ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate
CID 46005041
3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27825031
N-ethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005652
2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid
CID 46003643

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (CID 42836208) is 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is O=C(c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O)N1CCCC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is VWVVFCYWXUVFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c23-16-8-6-14(7-9-16)13-29-20(32)18(19(31)28-10-1-2-11-28)27-30(21(29)33)17-5-3-4-15(12-17)22(24,25)26/h3-9,12H,1-2,10-11,13H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 462.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 42836208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).