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

C23H24ClF6NO3 — CID 14306383

IUPAC1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H23F6NO3.ClH/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32;/h3-10,17,20H,1-2,11-14H2,(H,31,32);1H
InChIKeyAYZOCNYGXALOSH-UHFFFAOYSA-N
MW511.89 g/mol
LogP6.05
Rot. Bonds7

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

1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 14306383) has the molecular formula C23H24ClF6NO3 and a molecular weight of 511.89 g/mol. Its IUPAC name is 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID14306383
Molecular FormulaC23H24ClF6NO3
Molecular Weight511.89 g/mol
Exact Mass511.13
IUPAC Name1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H23F6NO3.ClH/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32;/h3-10,17,20H,1-2,11-14H2,(H,31,32);1H
InChIKeyAYZOCNYGXALOSH-UHFFFAOYSA-N
XLogP6.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 14306383) is 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is AYZOCNYGXALOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO3.ClH/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32;/h3-10,17,20H,1-2,11-14H2,(H,31,32);1H.
What are the key properties of 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 511.89 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 14306383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).