8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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

C84H83Cl2F14N15O9S3 — CID 165106003

About 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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

8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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 (PubChem CID 165106003) has the molecular formula C84H83Cl2F14N15O9S3 and a molecular weight of 1879.76 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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.

Molecular Properties

• Compound Name: 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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
• PubChem CID: 165106003
• Molecular Formula: C84H83Cl2F14N15O9S3
• Molecular Weight: 1879.76 g/mol
• Exact Mass: 1877.48
• IUPAC Name: 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(OCCNC)C3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OCCNC)C3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(OCCNC)C3)CC1
• InChI: InChI=1S/C28H27ClF5N5O3S.C28H28ClF4N5O3S.C28H28F5N5O3S/c1-3-22(40)37-5-7-38(8-6-37)26-17-10-18(28(32,33)34)23(16-11-19(29)21(31)12-20(16)30)25-24(17)39(27(41)36-26)13-15(14-43-25)42-9-4-35-2;1-3-22(39)36-7-9-37(10-8-36)26-18-13-19(28(31,32)33)23(16-4-5-21(30)20(29)12-16)25-24(18)38(27(40)35-26)14-17(15-42-25)41-11-6-34-2;1-3-22(39)36-7-9-37(10-8-36)26-19-13-20(28(31,32)33)23(18-5-4-16(29)12-21(18)30)25-24(19)38(27(40)35-26)14-17(15-42-25)41-11-6-34-2/h3,10-12,15,35H,1,4-9,13-14H2,2H3;2*3-5,12-13,17,34H,1,6-11,14-15H2,2H3
• InChIKey: ZDFIIQWTSCILDG-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 239.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.76
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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?

The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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 (CID 165106003) is 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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.

What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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?

The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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 is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(OCCNC)C3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OCCNC)C3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(OCCNC)C3)CC1.

What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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?

The InChIKey is ZDFIIQWTSCILDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF5N5O3S.C28H28ClF4N5O3S.C28H28F5N5O3S/c1-3-22(40)37-5-7-38(8-6-37)26-17-10-18(28(32,33)34)23(16-11-19(29)21(31)12-20(16)30)25-24(17)39(27(41)36-26)13-15(14-43-25)42-9-4-35-2;1-3-22(39)36-7-9-37(10-8-36)26-18-13-19(28(31,32)33)23(16-4-5-21(30)20(29)12-16)25-24(18)38(27(40)35-26)14-17(15-42-25)41-11-6-34-2;1-3-22(39)36-7-9-37(10-8-36)26-19-13-20(28(31,32)33)23(18-5-4-16(29)12-21(18)30)25-24(19)38(27(40)35-26)14-17(15-42-25)41-11-6-34-2/h3,10-12,15,35H,1,4-9,13-14H2,2H3;2*3-5,12-13,17,34H,1,6-11,14-15H2,2H3.

What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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?

8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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 has a molecular weight of 1879.76 g/mol, XLogP of 12.88, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(3-chloro-4-fluorophenyl)-12-[2-(methylamino)ethoxy]-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;8-(2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-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 is sourced from PubChem (CID 165106003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).