3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

C21H18F3NO3 — CID 11560164

IUPAC3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESCC1(c2ccccc2)CCC(=O)C(C(=O)Nc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F3NO3/c1-20(13-6-3-2-4-7-13)11-10-16(26)17(18(20)27)19(28)25-15-9-5-8-14(12-15)21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,25,28)
InChIKeyLHWAPJGXXPJSRQ-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.15
Rot. Bonds3

About 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 11560164) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
PubChem CID11560164
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESCC1(c2ccccc2)CCC(=O)C(C(=O)Nc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F3NO3/c1-20(13-6-3-2-4-7-13)11-10-16(26)17(18(20)27)19(28)25-15-9-5-8-14(12-15)21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,25,28)
InChIKeyLHWAPJGXXPJSRQ-UHFFFAOYSA-N
XLogP4.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8762518
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
CID 11587867
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
1-acetyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 39888148
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434
3,3-difluoro-N-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 155823176
1,2,2,3-tetramethyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 4729479
(1R,4S)-7,7-dimethyl-2,3-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 23376339
2,2-dichloro-1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2832397
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 98146022
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (CID 11560164) is 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is CC1(c2ccccc2)CCC(=O)C(C(=O)Nc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is LHWAPJGXXPJSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-20(13-6-3-2-4-7-13)11-10-16(26)17(18(20)27)19(28)25-15-9-5-8-14(12-15)21(22,23)24/h2-9,12,17H,10-11H2,1H3,(H,25,28).
What are the key properties of 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 389.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11560164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).