N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C23H22ClF3N4O2S — CID 90834617

About N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90834617) has the molecular formula C23H22ClF3N4O2S and a molecular weight of 510.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• PubChem CID: 90834617
• Molecular Formula: C23H22ClF3N4O2S
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.11
• IUPAC Name: N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)Nc3cccc(C(F)(F)F)c3)CC2)ON1
• InChI: InChI=1S/C23H22ClF3N4O2S/c24-17-6-4-15(5-7-17)14-28-20(32)19-13-22(33-30-19)8-10-31(11-9-22)21(34)29-18-3-1-2-16(12-18)23(25,26)27/h1-7,12-13,30H,8-11,14H2,(H,28,32)(H,29,34)
• InChIKey: MCGBNSGMMIHNQZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90834617) is N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1=CC2(CCN(C(=S)Nc3cccc(C(F)(F)F)c3)CC2)ON1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The InChIKey is MCGBNSGMMIHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2S/c24-17-6-4-15(5-7-17)14-28-20(32)19-13-22(33-30-19)8-10-31(11-9-22)21(34)29-18-3-1-2-16(12-18)23(25,26)27/h1-7,12-13,30H,8-11,14H2,(H,28,32)(H,29,34).

What are the key properties of N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 510.97 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90834617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).