1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine

C26H33F4N3O — CID 89210417

About 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine

1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 89210417) has the molecular formula C26H33F4N3O and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine
• PubChem CID: 89210417
• Molecular Formula: C26H33F4N3O
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.26
• IUPAC Name: 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine
• SMILES: C=CN(CC)c1cc(C(F)(F)F)cc([C@H](C)OCC2(c3ccc(F)cc3)CCN(C)CC2)c1N
• InChI: InChI=1S/C26H33F4N3O/c1-5-33(6-2)23-16-20(26(28,29)30)15-22(24(23)31)18(3)34-17-25(11-13-32(4)14-12-25)19-7-9-21(27)10-8-19/h5,7-10,15-16,18H,1,6,11-14,17,31H2,2-4H3/t18-/m0/s1
• InChIKey: IHGDMBPQRLBLIO-SFHVURJKSA-N
• XLogP: 6.14
• TPSA: 41.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine?

The IUPAC name of 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine (CID 89210417) is 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine.

What is the SMILES notation for 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine?

The canonical SMILES for 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine is C=CN(CC)c1cc(C(F)(F)F)cc([C@H](C)OCC2(c3ccc(F)cc3)CCN(C)CC2)c1N.

What is the InChIKey of 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine?

The InChIKey is IHGDMBPQRLBLIO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33F4N3O/c1-5-33(6-2)23-16-20(26(28,29)30)15-22(24(23)31)18(3)34-17-25(11-13-32(4)14-12-25)19-7-9-21(27)10-8-19/h5,7-10,15-16,18H,1,6,11-14,17,31H2,2-4H3/t18-/m0/s1.

What are the key properties of 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine?

1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 479.56 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-ethenyl-1-N-ethyl-3-[(1S)-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 89210417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).