8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one

C28H28ClF3N4O2S2 — CID 166145731

About 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one

8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one (PubChem CID 166145731) has the molecular formula C28H28ClF3N4O2S2 and a molecular weight of 609.14 g/mol. Its IUPAC name is 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one.

Molecular Properties

• Compound Name: 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one
• PubChem CID: 166145731
• Molecular Formula: C28H28ClF3N4O2S2
• Molecular Weight: 609.14 g/mol
• Exact Mass: 608.13
• IUPAC Name: 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cscc5Cl)c(C(F)(F)F)cc24)SCC2(CCC2)C3)C[C@@H]1C
• InChI: InChI=1S/C28H28ClF3N4O2S2/c1-4-21(37)36-15(2)9-34(10-16(36)3)25-17-8-19(28(30,31)32)22(18-11-39-12-20(18)29)24-23(17)35(26(38)33-25)13-27(14-40-24)6-5-7-27/h4,8,11-12,15-16H,1,5-7,9-10,13-14H2,2-3H3/t15-,16+
• InChIKey: WZBYZSJWXWOBNX-IYBDPMFKSA-N
• XLogP: 6.68
• TPSA: 58.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.14
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The IUPAC name of 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one (CID 166145731) is 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one.

What is the SMILES notation for 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The canonical SMILES for 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cscc5Cl)c(C(F)(F)F)cc24)SCC2(CCC2)C3)C[C@@H]1C.

What is the InChIKey of 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The InChIKey is WZBYZSJWXWOBNX-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H28ClF3N4O2S2/c1-4-21(37)36-15(2)9-34(10-16(36)3)25-17-8-19(28(30,31)32)22(18-11-39-12-20(18)29)24-23(17)35(26(38)33-25)13-27(14-40-24)6-5-7-27/h4,8,11-12,15-16H,1,5-7,9-10,13-14H2,2-3H3/t15-,16+.

What are the key properties of 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one has a molecular weight of 609.14 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorothiophen-3-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one is sourced from PubChem (CID 166145731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).