(12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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

C28H26ClF5N4O4S — CID 156506799

About (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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 156506799) has the molecular formula C28H26ClF5N4O4S and a molecular weight of 645.05 g/mol. Its IUPAC name is (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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: 156506799
• Molecular Formula: C28H26ClF5N4O4S
• Molecular Weight: 645.05 g/mol
• Exact Mass: 644.13
• IUPAC Name: (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3COCOC)[C@@H](C)C1
• InChI: InChI=1S/C28H26ClF5N4O4S/c1-4-22(39)36-5-6-37(14(2)10-36)26-17-7-18(28(32,33)34)23(16-8-19(29)21(31)9-20(16)30)25-24(17)38(27(40)35-26)15(12-43-25)11-42-13-41-3/h4,7-9,14-15H,1,5-6,10-13H2,2-3H3/t14-,15-/m0/s1
• InChIKey: COXWDKPSXNIDRO-GJZGRUSLSA-N
• XLogP: 5.50
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.05
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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 156506799) is (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3COCOC)[C@@H](C)C1.

What is the InChIKey of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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 COXWDKPSXNIDRO-GJZGRUSLSA-N. The full InChI is InChI=1S/C28H26ClF5N4O4S/c1-4-22(39)36-5-6-37(14(2)10-36)26-17-7-18(28(32,33)34)23(16-8-19(29)21(31)9-20(16)30)25-24(17)38(27(40)35-26)15(12-43-25)11-42-13-41-3/h4,7-9,14-15H,1,5-6,10-13H2,2-3H3/t14-,15-/m0/s1.

What are the key properties of (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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 645.05 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-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 156506799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).