(12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C28H25F5N6O3S — CID 166535044

About (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 166535044) has the molecular formula C28H25F5N6O3S and a molecular weight of 620.60 g/mol. Its IUPAC name is (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 166535044
• Molecular Formula: C28H25F5N6O3S
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.16
• IUPAC Name: (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)c6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SC[C@@H]3C)C[C@@H]1C
• InChI: InChI=1S/C28H25F5N6O3S/c1-5-18(40)38-11(2)8-37(9-12(38)3)25-14-6-15(28(31,32)33)19(24-23(14)39(27(42)36-25)13(4)10-43-24)20-16(29)7-17(30)21-22(20)35-26(41)34-21/h5-7,11-13H,1,8-10H2,2-4H3,(H2,34,35,41)/t11-,12+,13-/m0/s1
• InChIKey: HCHBBZZODJIMCJ-XQQFMLRXSA-N
• XLogP: 4.81
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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 (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 166535044) is (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)c6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SC[C@@H]3C)C[C@@H]1C.

What is the InChIKey of (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is HCHBBZZODJIMCJ-XQQFMLRXSA-N. The full InChI is InChI=1S/C28H25F5N6O3S/c1-5-18(40)38-11(2)8-37(9-12(38)3)25-14-6-15(28(31,32)33)19(24-23(14)39(27(42)36-25)13(4)10-43-24)20-16(29)7-17(30)21-22(20)35-26(41)34-21/h5-7,11-13H,1,8-10H2,2-4H3,(H2,34,35,41)/t11-,12+,13-/m0/s1.

What are the key properties of (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 620.60 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(5,7-difluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 166535044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).