1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride

C16H19Cl2F3N2O3 — CID 119908250

IUPAC1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C16H18ClF3N2O3.ClH/c1-9(22-6-4-10(5-7-22)15(24)25)14(23)21-13-3-2-11(17)8-12(13)16(18,19)20;/h2-3,8-10H,4-7H2,1H3,(H,21,23)(H,24,25);1H
InChIKeyLZRJHJDNQUYXPC-UHFFFAOYSA-N
MW415.24 g/mol
LogP3.90
Rot. Bonds4

About 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride

1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119908250) has the molecular formula C16H19Cl2F3N2O3 and a molecular weight of 415.24 g/mol. Its IUPAC name is 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119908250
Molecular FormulaC16H19Cl2F3N2O3
Molecular Weight415.24 g/mol
Exact Mass414.07
IUPAC Name1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C16H18ClF3N2O3.ClH/c1-9(22-6-4-10(5-7-22)15(24)25)14(23)21-13-3-2-11(17)8-12(13)16(18,19)20;/h2-3,8-10H,4-7H2,1H3,(H,21,23)(H,24,25);1H
InChIKeyLZRJHJDNQUYXPC-UHFFFAOYSA-N
XLogP3.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908247
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55815880
1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904238
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2S)-2-methylmorpholin-4-yl]propanamide
CID 31519985
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55565860
(2R)-2-(4-benzylsulfonylpiperazin-1-yl)-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 26371067
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
CID 55628198
1-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]piperidine-4-carboxamide
CID 9443539
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 55432574
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 55851349
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 9442657

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride (CID 119908250) is 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride is CC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(C(=O)O)CC1.Cl.
What is the InChIKey of 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is LZRJHJDNQUYXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N2O3.ClH/c1-9(22-6-4-10(5-7-22)15(24)25)14(23)21-13-3-2-11(17)8-12(13)16(18,19)20;/h2-3,8-10H,4-7H2,1H3,(H,21,23)(H,24,25);1H.
What are the key properties of 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 415.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).