(Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine

C23H24F6N2O2 — CID 58238915

About (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine

(Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine (PubChem CID 58238915) has the molecular formula C23H24F6N2O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine.

Molecular Properties

• Compound Name: (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine
• PubChem CID: 58238915
• Molecular Formula: C23H24F6N2O2
• Molecular Weight: 474.45 g/mol
• Exact Mass: 474.17
• IUPAC Name: (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine
• SMILES: CO/N=C1/CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
• InChI: InChI=1S/C23H24F6N2O2/c1-15(16-10-18(22(24,25)26)12-19(11-16)23(27,28)29)33-14-21(17-6-4-3-5-7-17)9-8-20(13-30-21)31-32-2/h3-7,10-12,15,30H,8-9,13-14H2,1-2H3/b31-20-/t15-,21-/m1/s1
• InChIKey: HVTAKUZCAPCKKO-QOXMROIFSA-N
• XLogP: 6.08
• TPSA: 42.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine?

The IUPAC name of (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine (CID 58238915) is (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine.

What is the SMILES notation for (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine?

The canonical SMILES for (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine is CO/N=C1/CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.

What is the InChIKey of (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine?

The InChIKey is HVTAKUZCAPCKKO-QOXMROIFSA-N. The full InChI is InChI=1S/C23H24F6N2O2/c1-15(16-10-18(22(24,25)26)12-19(11-16)23(27,28)29)33-14-21(17-6-4-3-5-7-17)9-8-20(13-30-21)31-32-2/h3-7,10-12,15,30H,8-9,13-14H2,1-2H3/b31-20-/t15-,21-/m1/s1.

What are the key properties of (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine?

(Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine has a molecular weight of 474.45 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-6-phenylpiperidin-3-imine is sourced from PubChem (CID 58238915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).