3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one

C20H25F3N2O2 — CID 166367931

IUPAC3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
SMILESCc1cc(C)cc(C2CCN(C(=O)C3CCC(C(F)(F)F)NC3=O)CC2)c1
InChIInChI=1S/C20H25F3N2O2/c1-12-9-13(2)11-15(10-12)14-5-7-25(8-6-14)19(27)16-3-4-17(20(21,22)23)24-18(16)26/h9-11,14,16-17H,3-8H2,1-2H3,(H,24,26)
InChIKeyXOSCSCZSZDLXLE-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.47
Rot. Bonds2

About 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one

3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one (PubChem CID 166367931) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
PubChem CID166367931
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
SMILESCc1cc(C)cc(C2CCN(C(=O)C3CCC(C(F)(F)F)NC3=O)CC2)c1
InChIInChI=1S/C20H25F3N2O2/c1-12-9-13(2)11-15(10-12)14-5-7-25(8-6-14)19(27)16-3-4-17(20(21,22)23)24-18(16)26/h9-11,14,16-17H,3-8H2,1-2H3,(H,24,26)
InChIKeyXOSCSCZSZDLXLE-UHFFFAOYSA-N
XLogP3.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
CID 124610953
(3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 129425361
3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride
CID 119417957
3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride
CID 119398245
N-[(1R,4S)-4-amino-6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904115
N-(7-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904031
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
1-[4-(3,5-dimethylphenyl)piperidin-1-yl]-2-(1,1-dioxothietan-3-yl)ethanone
CID 136568042
(4-methoxypiperidin-1-yl)-(3-methyl-5-piperidin-4-ylphenyl)methanone
CID 165436191
(4,4-difluoropiperidin-1-yl)-(3-methyl-5-piperidin-4-ylphenyl)methanone
CID 165436193
N-(6-methyl-1-benzofuran-3-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904032
(3S,6R)-N-(4-methylcyclohexyl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 39907738

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The IUPAC name of 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one (CID 166367931) is 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one is Cc1cc(C)cc(C2CCN(C(=O)C3CCC(C(F)(F)F)NC3=O)CC2)c1.
What is the InChIKey of 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The InChIKey is XOSCSCZSZDLXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-12-9-13(2)11-15(10-12)14-5-7-25(8-6-14)19(27)16-3-4-17(20(21,22)23)24-18(16)26/h9-11,14,16-17H,3-8H2,1-2H3,(H,24,26).
What are the key properties of 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one has a molecular weight of 382.43 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 166367931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).