1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride

C26H24Cl2F3NO — CID 69104746

About 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride

1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride (PubChem CID 69104746) has the molecular formula C26H24Cl2F3NO and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride
• PubChem CID: 69104746
• Molecular Formula: C26H24Cl2F3NO
• Molecular Weight: 494.38 g/mol
• Exact Mass: 493.12
• IUPAC Name: 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride
• SMILES: Cl.O=C(CN1CC=C(c2cccc(C(F)(F)F)c2)CC1)C1(Cl)C=CC(c2ccccc2)=CC1
• InChI: InChI=1S/C26H23ClF3NO.ClH/c27-25(13-9-20(10-14-25)19-5-2-1-3-6-19)24(32)18-31-15-11-21(12-16-31)22-7-4-8-23(17-22)26(28,29)30;/h1-11,13,17H,12,14-16,18H2;1H
• InChIKey: FLZPHEPCRDPZFE-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.38
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride?

The IUPAC name of 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride (CID 69104746) is 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride is Cl.O=C(CN1CC=C(c2cccc(C(F)(F)F)c2)CC1)C1(Cl)C=CC(c2ccccc2)=CC1.

What is the InChIKey of 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride?

The InChIKey is FLZPHEPCRDPZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO.ClH/c27-25(13-9-20(10-14-25)19-5-2-1-3-6-19)24(32)18-31-15-11-21(12-16-31)22-7-4-8-23(17-22)26(28,29)30;/h1-11,13,17H,12,14-16,18H2;1H.

What are the key properties of 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride?

1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride has a molecular weight of 494.38 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 69104746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).