1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride

C16H17ClF6N2O3 — CID 119907297

IUPAC1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC(C(=O)O)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N2O3.ClH/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-13(25)8-24-3-1-9(2-4-24)14(26)27;/h5-7,9H,1-4,8H2,(H,23,25)(H,26,27);1H
InChIKeyGPXHVDJUBVPGAE-UHFFFAOYSA-N
MW434.76 g/mol
LogP3.88
Rot. Bonds4

About 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride

1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907297) has the molecular formula C16H17ClF6N2O3 and a molecular weight of 434.76 g/mol. Its IUPAC name is 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907297
Molecular FormulaC16H17ClF6N2O3
Molecular Weight434.76 g/mol
Exact Mass434.08
IUPAC Name1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC(C(=O)O)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N2O3.ClH/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-13(25)8-24-3-1-9(2-4-24)14(26)27;/h5-7,9H,1-4,8H2,(H,23,25)(H,26,27);1H
InChIKeyGPXHVDJUBVPGAE-UHFFFAOYSA-N
XLogP3.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906651
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907508
2-(4-aminopiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119907372
2-(4-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 31480654
4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 78870930
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60500965
2-[4-(difluoromethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 166601910
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(3-chlorophenyl)sulfonyl-cyclopropylamino]piperidin-1-yl]acetamide
CID 24883153
1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidine-4-carboxylic acid
CID 119907939

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride (CID 119907297) is 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(CN1CCC(C(=O)O)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is GPXHVDJUBVPGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O3.ClH/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-13(25)8-24-3-1-9(2-4-24)14(26)27;/h5-7,9H,1-4,8H2,(H,23,25)(H,26,27);1H.
What are the key properties of 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 434.76 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).