1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride

C16H20ClF3N2O4 — CID 119907916

IUPAC1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C16H19F3N2O4.ClH/c1-10(21-8-6-11(7-9-21)15(23)24)14(22)20-12-2-4-13(5-3-12)25-16(17,18)19;/h2-5,10-11H,6-9H2,1H3,(H,20,22)(H,23,24);1H
InChIKeyBPBKFWXOQMNRES-UHFFFAOYSA-N
MW396.79 g/mol
LogP3.13
Rot. Bonds5

About 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride

1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907916) has the molecular formula C16H20ClF3N2O4 and a molecular weight of 396.79 g/mol. Its IUPAC name is 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907916
Molecular FormulaC16H20ClF3N2O4
Molecular Weight396.79 g/mol
Exact Mass396.11
IUPAC Name1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C16H19F3N2O4.ClH/c1-10(21-8-6-11(7-9-21)15(23)24)14(22)20-12-2-4-13(5-3-12)25-16(17,18)19;/h2-5,10-11H,6-9H2,1H3,(H,20,22)(H,23,24);1H
InChIKeyBPBKFWXOQMNRES-UHFFFAOYSA-N
XLogP3.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-methyl-1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxamide
CID 42927395
2-[4-(4-hydroxybenzoyl)piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 86919392
1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906958
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 111332468
(2R)-2-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92763017
1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxylic acid
CID 119907237
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 41445196
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 46663268
(2S)-2-(4-propylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9390700
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55829823
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55370406

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride (CID 119907916) is 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride is CC(C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCC(C(=O)O)CC1.Cl.
What is the InChIKey of 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is BPBKFWXOQMNRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4.ClH/c1-10(21-8-6-11(7-9-21)15(23)24)14(22)20-12-2-4-13(5-3-12)25-16(17,18)19;/h2-5,10-11H,6-9H2,1H3,(H,20,22)(H,23,24);1H.
What are the key properties of 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 396.79 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).