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

C31H25ClF6N4O2S2 — CID 169267818

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

(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267818) has the molecular formula C31H25ClF6N4O2S2 and a molecular weight of 699.14 g/mol. Its IUPAC name is (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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: (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 169267818
• Molecular Formula: C31H25ClF6N4O2S2
• Molecular Weight: 699.14 g/mol
• Exact Mass: 698.10
• IUPAC Name: (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](c2cc(F)cs2)C3)C[C@@H]1C
• InChI: InChI=1S/C31H25ClF6N4O2S2/c1-4-25(43)42-14(2)9-40(10-15(42)3)29-19-6-20(31(36,37)38)26(18-7-21(32)23(35)8-22(18)34)28-27(19)41(30(44)39-29)11-16(12-46-28)24-5-17(33)13-45-24/h4-8,13-16H,1,9-12H2,2-3H3/t14-,15+,16-/m0/s1
• InChIKey: PHOWSYBONZLSFV-XHSDSOJGSA-N
• XLogP: 7.72
• TPSA: 58.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.14
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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 (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267818) is (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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 (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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 (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](c2cc(F)cs2)C3)C[C@@H]1C.

What is the InChIKey of (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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 PHOWSYBONZLSFV-XHSDSOJGSA-N. The full InChI is InChI=1S/C31H25ClF6N4O2S2/c1-4-25(43)42-14(2)9-40(10-15(42)3)29-19-6-20(31(36,37)38)26(18-7-21(32)23(35)8-22(18)34)28-27(19)41(30(44)39-29)11-16(12-46-28)24-5-17(33)13-45-24/h4-8,13-16H,1,9-12H2,2-3H3/t14-,15+,16-/m0/s1.

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

(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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 699.14 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(4-fluorothiophen-2-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 169267818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).