(NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide

C19H25ClF4N2OS — CID 166114989

About (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide

(NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 166114989) has the molecular formula C19H25ClF4N2OS and a molecular weight of 440.93 g/mol. Its IUPAC name is (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 166114989
• Molecular Formula: C19H25ClF4N2OS
• Molecular Weight: 440.93 g/mol
• Exact Mass: 440.13
• IUPAC Name: (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
• SMILES: CC(N1CCC(/C(=N/[S@@](=O)C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
• InChI: InChI=1S/C19H25ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13H,7-10H2,1-4H3/b25-17-/t12?,28-/m0/s1
• InChIKey: STMQEHRIIKWBED-RXKGUXJJSA-N
• XLogP: 5.39
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.93
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 166114989) is (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide is CC(N1CCC(/C(=N/[S@@](=O)C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F.

What is the InChIKey of (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is STMQEHRIIKWBED-RXKGUXJJSA-N. The full InChI is InChI=1S/C19H25ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13H,7-10H2,1-4H3/b25-17-/t12?,28-/m0/s1.

What are the key properties of (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?

(NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 440.93 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166114989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).