1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C22H23Cl3F3NO3 — CID 45265060

IUPAC1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H22Cl2F3NO3.ClH/c23-17-6-3-14(4-7-17)20(15-5-8-19(24)18(12-15)22(25,26)27)31-11-10-28-9-1-2-16(13-28)21(29)30;/h3-8,12,16,20H,1-2,9-11,13H2,(H,29,30);1H
InChIKeyWTVFBZHDUVLBFZ-UHFFFAOYSA-N
MW512.78 g/mol
LogP6.34
Rot. Bonds7

About 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45265060) has the molecular formula C22H23Cl3F3NO3 and a molecular weight of 512.78 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45265060
Molecular FormulaC22H23Cl3F3NO3
Molecular Weight512.78 g/mol
Exact Mass511.07
IUPAC Name1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C22H22Cl2F3NO3.ClH/c23-17-6-3-14(4-7-17)20(15-5-8-19(24)18(12-15)22(25,26)27)31-11-10-28-9-1-2-16(13-28)21(29)30;/h3-8,12,16,20H,1-2,9-11,13H2,(H,29,30);1H
InChIKeyWTVFBZHDUVLBFZ-UHFFFAOYSA-N
XLogP6.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid
CID 10476538
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
1-[2-[2,2-bis(2,5-difluorophenyl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 70228287
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4320182
(3R)-1-[2-[3,3-bis(4-fluorophenyl)propoxy]ethyl]piperidine-3-carboxylic acid
CID 54147952
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
(3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842602
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45265060) is 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is WTVFBZHDUVLBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3NO3.ClH/c23-17-6-3-14(4-7-17)20(15-5-8-19(24)18(12-15)22(25,26)27)31-11-10-28-9-1-2-16(13-28)21(29)30;/h3-8,12,16,20H,1-2,9-11,13H2,(H,29,30);1H.
What are the key properties of 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 512.78 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).