(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride

C18H22ClF6NO — CID 159543371

About (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride

(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride (PubChem CID 159543371) has the molecular formula C18H22ClF6NO and a molecular weight of 417.82 g/mol. Its IUPAC name is (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride.

Molecular Properties

• Compound Name: (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride
• PubChem CID: 159543371
• Molecular Formula: C18H22ClF6NO
• Molecular Weight: 417.82 g/mol
• Exact Mass: 417.13
• IUPAC Name: (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride
• SMILES: CC1=CC[C@](C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC1.Cl
• InChI: InChI=1S/C18H21F6NO.ClH/c1-11-4-5-16(3,25-9-11)10-26-12(2)13-6-14(17(19,20)21)8-15(7-13)18(22,23)24;/h4,6-8,12,25H,5,9-10H2,1-3H3;1H/t12-,16-;/m1./s1
• InChIKey: VQJXLBCQIOLOIX-VQZRABBESA-N
• XLogP: 5.92
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.82
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride?

The IUPAC name of (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride (CID 159543371) is (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride.

What is the SMILES notation for (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride?

The canonical SMILES for (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride is CC1=CC[C@](C)(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC1.Cl.

What is the InChIKey of (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride?

The InChIKey is VQJXLBCQIOLOIX-VQZRABBESA-N. The full InChI is InChI=1S/C18H21F6NO.ClH/c1-11-4-5-16(3,25-9-11)10-26-12(2)13-6-14(17(19,20)21)8-15(7-13)18(22,23)24;/h4,6-8,12,25H,5,9-10H2,1-3H3;1H/t12-,16-;/m1./s1.

What are the key properties of (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride?

(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride has a molecular weight of 417.82 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride is sourced from PubChem (CID 159543371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).