1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride

C26H27ClF3NO2 — CID 19962077

IUPAC1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCOc1cc2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2cc1OC.Cl
InChIInChI=1S/C26H26F3NO2.ClH/c1-31-24-16-21-7-6-18(14-22(21)17-25(24)32-2)8-11-30-12-9-19(10-13-30)20-4-3-5-23(15-20)26(27,28)29;/h3-7,9,14-17H,8,10-13H2,1-2H3;1H
InChIKeyJUZQAZCNDZUBJF-UHFFFAOYSA-N
MW477.95 g/mol
LogP6.63
Rot. Bonds6

About 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride

1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride (PubChem CID 19962077) has the molecular formula C26H27ClF3NO2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
PubChem CID19962077
Molecular FormulaC26H27ClF3NO2
Molecular Weight477.95 g/mol
Exact Mass477.17
IUPAC Name1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCOc1cc2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2cc1OC.Cl
InChIInChI=1S/C26H26F3NO2.ClH/c1-31-24-16-21-7-6-18(14-22(21)17-25(24)32-2)8-11-30-12-9-19(10-13-30)20-4-3-5-23(15-20)26(27,28)29;/h3-7,9,14-17H,8,10-13H2,1-2H3;1H
InChIKeyJUZQAZCNDZUBJF-UHFFFAOYSA-N
XLogP6.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The IUPAC name of 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride (CID 19962077) is 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride.
What is the SMILES notation for 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The canonical SMILES for 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride is COc1cc2ccc(CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)cc2cc1OC.Cl.
What is the InChIKey of 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The InChIKey is JUZQAZCNDZUBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO2.ClH/c1-31-24-16-21-7-6-18(14-22(21)17-25(24)32-2)8-11-30-12-9-19(10-13-30)20-4-3-5-23(15-20)26(27,28)29;/h3-7,9,14-17H,8,10-13H2,1-2H3;1H.
What are the key properties of 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride?
1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride has a molecular weight of 477.95 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxynaphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride is sourced from PubChem (CID 19962077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).