4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride

C24H32ClF3N2O — CID 67674496

IUPAC4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride
SMILESCCCCN1CC[C@H](c2ccc(NC)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C24H31F3N2O.ClH/c1-3-4-14-29-15-13-23(18-5-9-21(28-2)10-6-18)19(16-29)17-30-22-11-7-20(8-12-22)24(25,26)27;/h5-12,19,23,28H,3-4,13-17H2,1-2H3;1H/t19-,23-;/m1./s1
InChIKeyYSRYAEODXWPPRR-AQHBPOCSSA-N
MW456.98 g/mol
LogP6.45
Rot. Bonds8

About 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride

4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride (PubChem CID 67674496) has the molecular formula C24H32ClF3N2O and a molecular weight of 456.98 g/mol. Its IUPAC name is 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride
PubChem CID67674496
Molecular FormulaC24H32ClF3N2O
Molecular Weight456.98 g/mol
Exact Mass456.22
IUPAC Name4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride
SMILESCCCCN1CC[C@H](c2ccc(NC)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C24H31F3N2O.ClH/c1-3-4-14-29-15-13-23(18-5-9-21(28-2)10-6-18)19(16-29)17-30-22-11-7-20(8-12-22)24(25,26)27;/h5-12,19,23,28H,3-4,13-17H2,1-2H3;1H/t19-,23-;/m1./s1
InChIKeyYSRYAEODXWPPRR-AQHBPOCSSA-N
XLogP6.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride?
The IUPAC name of 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride (CID 67674496) is 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride.
What is the SMILES notation for 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride?
The canonical SMILES for 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride is CCCCN1CC[C@H](c2ccc(NC)cc2)[C@@H](COc2ccc(C(F)(F)F)cc2)C1.Cl.
What is the InChIKey of 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride?
The InChIKey is YSRYAEODXWPPRR-AQHBPOCSSA-N. The full InChI is InChI=1S/C24H31F3N2O.ClH/c1-3-4-14-29-15-13-23(18-5-9-21(28-2)10-6-18)19(16-29)17-30-22-11-7-20(8-12-22)24(25,26)27;/h5-12,19,23,28H,3-4,13-17H2,1-2H3;1H/t19-,23-;/m1./s1.
What are the key properties of 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride?
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride has a molecular weight of 456.98 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride is sourced from PubChem (CID 67674496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).