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

C28H28ClF5N4O4S — CID 164542068

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

8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol (PubChem CID 164542068) has the molecular formula C28H28ClF5N4O4S and a molecular weight of 647.07 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol.

Molecular Properties

• Compound Name: 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol
• PubChem CID: 164542068
• Molecular Formula: C28H28ClF5N4O4S
• Molecular Weight: 647.07 g/mol
• Exact Mass: 646.14
• IUPAC Name: 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC1.COCCO
• InChI: InChI=1S/C25H20ClF5N4O2S.C3H8O2/c1-2-19(36)33-5-7-34(8-6-33)23-14-10-15(25(29,30)31)20(13-11-16(26)18(28)12-17(13)27)22-21(14)35(24(37)32-23)4-3-9-38-22;1-5-3-2-4/h2,10-12H,1,3-9H2;4H,2-3H2,1H3
• InChIKey: MQJFQXZXLMBICK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.07
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol?

The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol (CID 164542068) is 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol.

What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol?

The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC1.COCCO.

What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol?

The InChIKey is MQJFQXZXLMBICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF5N4O2S.C3H8O2/c1-2-19(36)33-5-7-34(8-6-33)23-14-10-15(25(29,30)31)20(13-11-16(26)18(28)12-17(13)27)22-21(14)35(24(37)32-23)4-3-9-38-22;1-5-3-2-4/h2,10-12H,1,3-9H2;4H,2-3H2,1H3.

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

8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol has a molecular weight of 647.07 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-chloro-2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;2-methoxyethanol is sourced from PubChem (CID 164542068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).