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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 23435945
1-[2-(3,4-dimethylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 19350858
1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 19962077
1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 19612154
1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 142244772
1-[2-(1-benzothiophen-6-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 23438895
1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-2-one
CID 15916641
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
ethyl 2-ethoxy-3-[4-[2-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoate
CID 142687394
4-[3-(1,1-difluoroethyl)phenyl]-1-(2-naphthalen-1-ylethyl)-3,6-dihydro-2H-pyridine
CID 142809796
3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853822
1-[2-(2,3-dihydro-1H-cyclopenta[b]naphthalen-6-yl)ethyl]-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 59654337

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).