N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide

C13H14F3N3O2 — CID 107436129

IUPACN-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CNC(=O)CN2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-7-2-3-8(4-9(7)13(14,15)16)19-12(21)10-5-18-11(20)6-17-10/h2-4,10,17H,5-6H2,1H3,(H,18,20)(H,19,21)
InChIKeyQSEKIRRTJXEYRU-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.04
Rot. Bonds2

About N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide

N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide (PubChem CID 107436129) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide
PubChem CID107436129
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC NameN-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CNC(=O)CN2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-7-2-3-8(4-9(7)13(14,15)16)19-12(21)10-5-18-11(20)6-17-10/h2-4,10,17H,5-6H2,1H3,(H,18,20)(H,19,21)
InChIKeyQSEKIRRTJXEYRU-UHFFFAOYSA-N
XLogP1.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetamido-4-methylphenyl)-5-oxopiperazine-2-carboxamide
CID 107434723
N-(4-hydroxyphenyl)-5-oxopiperazine-2-carboxamide
CID 107434569
N-(1,3-dioxoisoindol-5-yl)-5-oxopiperazine-2-carboxamide
CID 107433664
N-(3-hydroxy-4-methoxyphenyl)-5-oxopiperazine-2-carboxamide
CID 107434576
N-(3-fluoro-4-nitrophenyl)-5-oxopiperazine-2-carboxamide
CID 107437353
N-(4-chloro-3-methoxyphenyl)-5-oxopiperazine-2-carboxamide
CID 107621868
N-[4-(dimethylcarbamoyl)phenyl]-5-oxopiperazine-2-carboxamide
CID 107434210
N-(4-ethoxyphenyl)-5-oxopiperazine-2-carboxamide
CID 107433377
N-(5-cyano-2-methylphenyl)-5-oxopiperazine-2-carboxamide
CID 107436239
N-[3-(methoxymethyl)phenyl]-5-oxopiperazine-2-carboxamide
CID 107434107
(2S,4S)-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 120619247
N-(5-methyl-1H-pyrazol-3-yl)-5-oxopiperazine-2-carboxamide
CID 107436577

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide?
The IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide (CID 107436129) is N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide is Cc1ccc(NC(=O)C2CNC(=O)CN2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide?
The InChIKey is QSEKIRRTJXEYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-7-2-3-8(4-9(7)13(14,15)16)19-12(21)10-5-18-11(20)6-17-10/h2-4,10,17H,5-6H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide?
N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide has a molecular weight of 301.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopiperazine-2-carboxamide is sourced from PubChem (CID 107436129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).