1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride

C21H21ClF4N2O3 — CID 86298988

About 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride

1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride (PubChem CID 86298988) has the molecular formula C21H21ClF4N2O3 and a molecular weight of 460.86 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride
• PubChem CID: 86298988
• Molecular Formula: C21H21ClF4N2O3
• Molecular Weight: 460.86 g/mol
• Exact Mass: 460.12
• IUPAC Name: 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1ccc(C2=CCN(CCC(O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H20F4N2O3.ClH/c22-16-3-1-15(2-4-16)20(28)9-12-26-10-7-14(8-11-26)18-6-5-17(27(29)30)13-19(18)21(23,24)25;/h1-7,13,20,28H,8-12H2;1H
• InChIKey: UARHLFPHDJCILO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 66.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.86
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride?

The IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride (CID 86298988) is 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride?

The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(C2=CCN(CCC(O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride?

The InChIKey is UARHLFPHDJCILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O3.ClH/c22-16-3-1-15(2-4-16)20(28)9-12-26-10-7-14(8-11-26)18-6-5-17(27(29)30)13-19(18)21(23,24)25;/h1-7,13,20,28H,8-12H2;1H.

What are the key properties of 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride?

1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride has a molecular weight of 460.86 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride is sourced from PubChem (CID 86298988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).