12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C27H26ClF4N5O2S — CID 156520147

About 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 156520147) has the molecular formula C27H26ClF4N5O2S and a molecular weight of 596.05 g/mol. Its IUPAC name is 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 156520147
• Molecular Formula: C27H26ClF4N5O2S
• Molecular Weight: 596.05 g/mol
• Exact Mass: 595.14
• IUPAC Name: 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(N)C3)C[C@@H]1C
• InChI: InChI=1S/C27H26ClF4N5O2S/c1-4-21(38)37-13(2)9-35(10-14(37)3)25-17-8-18(27(30,31)32)22(15-5-6-20(29)19(28)7-15)24-23(17)36(26(39)34-25)11-16(33)12-40-24/h4-8,13-14,16H,1,9-12,33H2,2-3H3/t13-,14+,16?
• InChIKey: ANEUAKFIJBMPAJ-MZBDJJRSSA-N
• XLogP: 4.92
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.05
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
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 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156520147) is 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

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

The canonical SMILES for 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(N)C3)C[C@@H]1C.

What is the InChIKey of 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is ANEUAKFIJBMPAJ-MZBDJJRSSA-N. The full InChI is InChI=1S/C27H26ClF4N5O2S/c1-4-21(38)37-13(2)9-35(10-14(37)3)25-17-8-18(27(30,31)32)22(15-5-6-20(29)19(28)7-15)24-23(17)36(26(39)34-25)11-16(33)12-40-24/h4-8,13-14,16H,1,9-12,33H2,2-3H3/t13-,14+,16?.

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

12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 596.05 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-amino-8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 156520147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).