tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate

C28H36F3N3O2S — CID 139362536

About tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate

tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate (PubChem CID 139362536) has the molecular formula C28H36F3N3O2S and a molecular weight of 535.68 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate
• PubChem CID: 139362536
• Molecular Formula: C28H36F3N3O2S
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.25
• IUPAC Name: tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC1CCCC(CNc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1
• InChI: InChI=1S/C28H36F3N3O2S/c1-27(2,3)36-26(35)32-13-7-10-18-8-6-9-19(14-18)17-33-22-15-20(28(29,30)31)16-24-25(22)34-21-11-4-5-12-23(21)37-24/h4-5,11-12,15-16,18-19,33-34H,6-10,13-14,17H2,1-3H3,(H,32,35)
• InChIKey: FBGYQRBTCAXLKH-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 62.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate (CID 139362536) is tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCC1CCCC(CNc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)C1.

What is the InChIKey of tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate?

The InChIKey is FBGYQRBTCAXLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O2S/c1-27(2,3)36-26(35)32-13-7-10-18-8-6-9-19(14-18)17-33-22-15-20(28(29,30)31)16-24-25(22)34-21-11-4-5-12-23(21)37-24/h4-5,11-12,15-16,18-19,33-34H,6-10,13-14,17H2,1-3H3,(H,32,35).

What are the key properties of tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate?

tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate has a molecular weight of 535.68 g/mol, XLogP of 8.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate is sourced from PubChem (CID 139362536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).