N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C21H17ClF3N3O2S2 — CID 3921624

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 3921624) has the molecular formula C21H17ClF3N3O2S2 and a molecular weight of 499.97 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
• PubChem CID: 3921624
• Molecular Formula: C21H17ClF3N3O2S2
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.04
• IUPAC Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C21H17ClF3N3O2S2/c1-2-8-28-19(30)17-12-4-3-5-15(12)32-18(17)27-20(28)31-10-16(29)26-14-7-6-11(22)9-13(14)21(23,24)25/h2,6-7,9H,1,3-5,8,10H2,(H,26,29)
• InChIKey: LQERKYBHTUSTNZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 3921624) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

The InChIKey is LQERKYBHTUSTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S2/c1-2-8-28-19(30)17-12-4-3-5-15(12)32-18(17)27-20(28)31-10-16(29)26-14-7-6-11(22)9-13(14)21(23,24)25/h2,6-7,9H,1,3-5,8,10H2,(H,26,29).

What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 499.97 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 3921624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).