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

C29H30F5N5O2S — CID 164542447

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

(12S)-8-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164542447) has the molecular formula C29H30F5N5O2S and a molecular weight of 607.65 g/mol. Its IUPAC name is (12S)-8-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 164542447
• Molecular Formula: C29H30F5N5O2S
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.20
• IUPAC Name: (12S)-8-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN(C)C)C[C@@H]1C
• InChI: InChI=1S/C29H30F5N5O2S/c1-6-23(40)38-15(2)11-37(12-16(38)3)27-20-10-21(29(32,33)34)24(19-8-7-17(30)9-22(19)31)26-25(20)39(28(41)35-27)18(14-42-26)13-36(4)5/h6-10,15-16,18H,1,11-14H2,2-5H3/t15-,16+,18-/m0/s1
• InChIKey: QLWAAQSDWWLZFZ-JZXOWHBKSA-N
• XLogP: 5.18
• TPSA: 61.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.18
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)-8-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164542447) is (12S)-8-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN(C)C)C[C@@H]1C.

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

The InChIKey is QLWAAQSDWWLZFZ-JZXOWHBKSA-N. The full InChI is InChI=1S/C29H30F5N5O2S/c1-6-23(40)38-15(2)11-37(12-16(38)3)27-20-10-21(29(32,33)34)24(19-8-7-17(30)9-22(19)31)26-25(20)39(28(41)35-27)18(14-42-26)13-36(4)5/h6-10,15-16,18H,1,11-14H2,2-5H3/t15-,16+,18-/m0/s1.

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

(12S)-8-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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 607.65 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(2,4-difluorophenyl)-12-[(dimethylamino)methyl]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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 164542447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).