1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride

C24H29ClF3NO — CID 70077325

IUPAC1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCCCCOc1ccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl
InChIInChI=1S/C24H28F3NO.ClH/c1-2-3-17-29-23-9-7-19(8-10-23)11-14-28-15-12-20(13-16-28)21-5-4-6-22(18-21)24(25,26)27;/h4-10,12,18H,2-3,11,13-17H2,1H3;1H
InChIKeyYVERLOKXWXMAMM-UHFFFAOYSA-N
MW439.95 g/mol
LogP6.64
Rot. Bonds8

About 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride

1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride (PubChem CID 70077325) has the molecular formula C24H29ClF3NO and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
PubChem CID70077325
Molecular FormulaC24H29ClF3NO
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCCCCOc1ccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl
InChIInChI=1S/C24H28F3NO.ClH/c1-2-3-17-29-23-9-7-19(8-10-23)11-14-28-15-12-20(13-16-28)21-5-4-6-22(18-21)24(25,26)27;/h4-10,12,18H,2-3,11,13-17H2,1H3;1H
InChIKeyYVERLOKXWXMAMM-UHFFFAOYSA-N
XLogP6.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The IUPAC name of 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride (CID 70077325) is 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride.
What is the SMILES notation for 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The canonical SMILES for 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride is CCCCOc1ccc(CCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl.
What is the InChIKey of 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The InChIKey is YVERLOKXWXMAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO.ClH/c1-2-3-17-29-23-9-7-19(8-10-23)11-14-28-15-12-20(13-16-28)21-5-4-6-22(18-21)24(25,26)27;/h4-10,12,18H,2-3,11,13-17H2,1H3;1H.
What are the key properties of 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride has a molecular weight of 439.95 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride is sourced from PubChem (CID 70077325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).