3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one

C26H23F3N2OS — CID 3928079

IUPAC3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCCS/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N2OS/c27-26(28,29)21-13-7-14-22(17-21)30-25-31(15-8-16-33-25)24(32)18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-7,9-14,17,23H,8,15-16,18H2/b30-25-
InChIKeyWQIIOUDEBDODFW-JVCXMKTPSA-N
MW468.54 g/mol
LogP6.88
Rot. Bonds5

About 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one

3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one (PubChem CID 3928079) has the molecular formula C26H23F3N2OS and a molecular weight of 468.54 g/mol. Its IUPAC name is 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one.

Molecular Properties

Compound Name3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one
PubChem CID3928079
Molecular FormulaC26H23F3N2OS
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCCS/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N2OS/c27-26(28,29)21-13-7-14-22(17-21)30-25-31(15-8-16-33-25)24(32)18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-7,9-14,17,23H,8,15-16,18H2/b30-25-
InChIKeyWQIIOUDEBDODFW-JVCXMKTPSA-N
XLogP6.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one?
The IUPAC name of 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one (CID 3928079) is 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one.
What is the SMILES notation for 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one?
The canonical SMILES for 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CCCS/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one?
The InChIKey is WQIIOUDEBDODFW-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H23F3N2OS/c27-26(28,29)21-13-7-14-22(17-21)30-25-31(15-8-16-33-25)24(32)18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-7,9-14,17,23H,8,15-16,18H2/b30-25-.
What are the key properties of 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one?
3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one has a molecular weight of 468.54 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]propan-1-one is sourced from PubChem (CID 3928079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).