tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate

C29H36F3N3O3S — CID 68982973

About tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate

tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate (PubChem CID 68982973) has the molecular formula C29H36F3N3O3S and a molecular weight of 563.69 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate
• PubChem CID: 68982973
• Molecular Formula: C29H36F3N3O3S
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.24
• IUPAC Name: tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)N1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
• InChI: InChI=1S/C29H36F3N3O3S/c1-28(2,3)38-27(37)33-15-12-26(36)34-17-13-20(14-18-34)7-6-16-35-22-8-4-5-9-24(22)39-25-11-10-21(19-23(25)35)29(30,31)32/h4-5,8-11,19-20H,6-7,12-18H2,1-3H3,(H,33,37)
• InChIKey: DANOFJMXETZAGQ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate (CID 68982973) is tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.

What is the InChIKey of tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate?

The InChIKey is DANOFJMXETZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3S/c1-28(2,3)38-27(37)33-15-12-26(36)34-17-13-20(14-18-34)7-6-16-35-22-8-4-5-9-24(22)39-25-11-10-21(19-23(25)35)29(30,31)32/h4-5,8-11,19-20H,6-7,12-18H2,1-3H3,(H,33,37).

What are the key properties of tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate?

tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate has a molecular weight of 563.69 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-oxo-3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 68982973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).