(12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C28H26F6N4O3S — CID 164541390

About (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164541390) has the molecular formula C28H26F6N4O3S and a molecular weight of 612.60 g/mol. Its IUPAC name is (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 164541390
• Molecular Formula: C28H26F6N4O3S
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.16
• IUPAC Name: (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-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)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3COC)C[C@@H]1C
• InChI: InChI=1S/C28H26F6N4O3S/c1-5-21(39)37-13(2)9-36(10-14(37)3)26-17-8-18(28(32,33)34)22(23-19(30)6-15(29)7-20(23)31)25-24(17)38(27(40)35-26)16(11-41-4)12-42-25/h5-8,13-14,16H,1,9-12H2,2-4H3/t13-,14+,16-/m0/s1
• InChIKey: GGQUPNVFPGBZJQ-LZWOXQAQSA-N
• XLogP: 5.40
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	5.40
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 (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164541390) is (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-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)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-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)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3COC)C[C@@H]1C.

What is the InChIKey of (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is GGQUPNVFPGBZJQ-LZWOXQAQSA-N. The full InChI is InChI=1S/C28H26F6N4O3S/c1-5-21(39)37-13(2)9-36(10-14(37)3)26-17-8-18(28(32,33)34)22(23-19(30)6-15(29)7-20(23)31)25-24(17)38(27(40)35-26)16(11-41-4)12-42-25/h5-8,13-14,16H,1,9-12H2,2-4H3/t13-,14+,16-/m0/s1.

What are the key properties of (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 612.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 164541390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).