4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride

C23H28ClF3N2O3 — CID 67369514

IUPAC4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NCCC2(O)CCN(CCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H27F3N2O3.ClH/c24-23(25,26)19-5-1-17(2-6-19)9-14-28-15-11-22(31,12-16-28)10-13-27-20-7-3-18(4-8-20)21(29)30;/h1-8,27,31H,9-16H2,(H,29,30);1H
InChIKeyKBRRZNFIOYPSLQ-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.70
Rot. Bonds8

About 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride

4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride (PubChem CID 67369514) has the molecular formula C23H28ClF3N2O3 and a molecular weight of 472.94 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride
PubChem CID67369514
Molecular FormulaC23H28ClF3N2O3
Molecular Weight472.94 g/mol
Exact Mass472.17
IUPAC Name4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NCCC2(O)CCN(CCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H27F3N2O3.ClH/c24-23(25,26)19-5-1-17(2-6-19)9-14-28-15-11-22(31,12-16-28)10-13-27-20-7-3-18(4-8-20)21(29)30;/h1-8,27,31H,9-16H2,(H,29,30);1H
InChIKeyKBRRZNFIOYPSLQ-UHFFFAOYSA-N
XLogP4.70
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115450323
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 86897509
N-(2-piperidin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 62646483
1-(4-fluorophenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethanone
CID 10023485
4-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325856
4-(2-piperazin-1-ylethylamino)benzoic acid
CID 62230184
4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]benzoic acid
CID 79694512
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid
CID 67372108
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
CID 12986481
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride
CID 18002836

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride?
The IUPAC name of 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride (CID 67369514) is 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(NCCC2(O)CCN(CCc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride?
The InChIKey is KBRRZNFIOYPSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3.ClH/c24-23(25,26)19-5-1-17(2-6-19)9-14-28-15-11-22(31,12-16-28)10-13-27-20-7-3-18(4-8-20)21(29)30;/h1-8,27,31H,9-16H2,(H,29,30);1H.
What are the key properties of 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride?
4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride has a molecular weight of 472.94 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]ethylamino]benzoic acid;hydrochloride is sourced from PubChem (CID 67369514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).