tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate

About tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate

tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633664) has the molecular formula C34H31F6NO3S and a molecular weight of 647.68 g/mol. Its IUPAC name is tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Name	tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID	156633664
Molecular Formula	C34H31F6NO3S
Molecular Weight	647.68 g/mol
Exact Mass	647.19
IUPAC Name	tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILES	CC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)C1c1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C34H31F6NO3S/c1-31(2,3)44-30(43)27-26(21-11-15-25(16-12-21)34(38,39)40)32(28(41-27)22-7-5-4-6-8-22)19-45-18-23(29(32)42)17-20-9-13-24(14-10-20)33(35,36)37/h4-17,26-28,41H,18-19H2,1-3H3/b23-17+
InChIKey	MBCOSTDZRUBTGY-HAVVHWLPSA-N
XLogP	8.25
TPSA	55.40 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate?

The IUPAC name of tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633664) is tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

What is the SMILES notation for tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate?

The canonical SMILES for tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate is CC(C)(C)OC(=O)C1NC(c2ccccc2)C2(CSC/C(=C\c3ccc(C(F)(F)F)cc3)C2=O)C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate?

The InChIKey is MBCOSTDZRUBTGY-HAVVHWLPSA-N. The full InChI is InChI=1S/C34H31F6NO3S/c1-31(2,3)44-30(43)27-26(21-11-15-25(16-12-21)34(38,39)40)32(28(41-27)22-7-5-4-6-8-22)19-45-18-23(29(32)42)17-20-9-13-24(14-10-20)33(35,36)37/h4-17,26-28,41H,18-19H2,1-3H3/b23-17+.

What are the key properties of tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate?

tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 647.68 g/mol, XLogP of 8.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7Z)-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).