1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one

C16H21F3N2O — CID 109014417

IUPAC1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
SMILESCC1CCN(C(=O)CCNc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O/c1-12-7-10-21(11-8-12)15(22)6-9-20-14-5-3-2-4-13(14)16(17,18)19/h2-5,12,20H,6-11H2,1H3
InChIKeyNRLVBCBPXZZOAI-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one

1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one (PubChem CID 109014417) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
PubChem CID109014417
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
SMILESCC1CCN(C(=O)CCNc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O/c1-12-7-10-21(11-8-12)15(22)6-9-20-14-5-3-2-4-13(14)16(17,18)19/h2-5,12,20H,6-11H2,1H3
InChIKeyNRLVBCBPXZZOAI-UHFFFAOYSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109017301
1-(3-methylpiperidin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109006548
1-(2-methyl-2,3-dihydroindol-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109040701
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024
N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 2537450
3-(2-chloroanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032840
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55950590
1-acetyl-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 6470827
2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126241226
tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919362
3-[4-(4-methylpiperidin-1-yl)anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013371
3-hydroxy-4-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 103896300

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one (CID 109014417) is 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one is CC1CCN(C(=O)CCNc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one?
The InChIKey is NRLVBCBPXZZOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-12-7-10-21(11-8-12)15(22)6-9-20-14-5-3-2-4-13(14)16(17,18)19/h2-5,12,20H,6-11H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one?
1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one has a molecular weight of 314.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one is sourced from PubChem (CID 109014417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).