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

C22H20F4N4O3 — CID 93158885

IUPACN-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C22H20F4N4O3/c1-3-13(2)27-19(31)18-20(32)29(12-14-7-6-8-15(11-14)22(24,25)26)21(33)30(28-18)17-10-5-4-9-16(17)23/h4-11,13H,3,12H2,1-2H3,(H,27,31)/t13-/m0/s1
InChIKeyYEPYSBGIBCATEB-ZDUSSCGKSA-N
MW464.42 g/mol
LogP3.13
Rot. Bonds6

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

N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93158885) has the molecular formula C22H20F4N4O3 and a molecular weight of 464.42 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID93158885
Molecular FormulaC22H20F4N4O3
Molecular Weight464.42 g/mol
Exact Mass464.15
IUPAC NameN-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C22H20F4N4O3/c1-3-13(2)27-19(31)18-20(32)29(12-14-7-6-8-15(11-14)22(24,25)26)21(33)30(28-18)17-10-5-4-9-16(17)23/h4-11,13H,3,12H2,1-2H3,(H,27,31)/t13-/m0/s1
InChIKeyYEPYSBGIBCATEB-ZDUSSCGKSA-N
XLogP3.13
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 93158885) is N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is CC[C@H](C)NC(=O)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is YEPYSBGIBCATEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F4N4O3/c1-3-13(2)27-19(31)18-20(32)29(12-14-7-6-8-15(11-14)22(24,25)26)21(33)30(28-18)17-10-5-4-9-16(17)23/h4-11,13H,3,12H2,1-2H3,(H,27,31)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 464.42 g/mol, XLogP of 3.13, 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)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93158885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).