2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C31H25ClF3N3OS — CID 2337288

About 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2337288) has the molecular formula C31H25ClF3N3OS and a molecular weight of 580.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• PubChem CID: 2337288
• Molecular Formula: C31H25ClF3N3OS
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.14
• IUPAC Name: 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
• SMILES: COc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=S)Nc2cccc(C(F)(F)F)c2)CCCC3)cc1
• InChI: InChI=1S/C31H25ClF3N3OS/c1-39-24-14-10-20(11-15-24)27-25-7-2-3-16-37-26(19-8-12-22(32)13-9-19)18-38(30(25)37)28(27)29(40)36-23-6-4-5-21(17-23)31(33,34)35/h4-6,8-15,17-18H,2-3,7,16H2,1H3,(H,36,40)
• InChIKey: HDVHYBNKEIAZDD-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 30.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
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 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The IUPAC name of 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2337288) is 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

What is the SMILES notation for 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The canonical SMILES for 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is COc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=S)Nc2cccc(C(F)(F)F)c2)CCCC3)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

The InChIKey is HDVHYBNKEIAZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N3OS/c1-39-24-14-10-20(11-15-24)27-25-7-2-3-16-37-26(19-8-12-22(32)13-9-19)18-38(30(25)37)28(27)29(40)36-23-6-4-5-21(17-23)31(33,34)35/h4-6,8-15,17-18H,2-3,7,16H2,1H3,(H,36,40).

What are the key properties of 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?

2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 580.08 g/mol, XLogP of 8.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2337288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).