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

C89H94Cl2F13N15O9S3 — CID 165079437

About 8-(5-chloro-2,4-difluorophenyl)-12-[2-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 165079437) has the molecular formula C89H94Cl2F13N15O9S3 and a molecular weight of 1931.91 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-12-[2-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 165079437
• Molecular Formula: C89H94Cl2F13N15O9S3
• Molecular Weight: 1931.91 g/mol
• Exact Mass: 1929.57
• IUPAC Name: 8-(5-chloro-2,4-difluorophenyl)-12-[2-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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(OCCN(C)C)C3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OCCN(C)C)C3)CC1.C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(OCCN(C)C)C3)C[C@@H]1C
• InChI: InChI=1S/C31H35F4N5O3S.C29H29ClF5N5O3S.C29H30ClF4N5O3S/c1-6-25(41)40-18(2)14-38(15-19(40)3)29-23-13-24(31(33,34)35)26(20-7-9-21(32)10-8-20)28-27(23)39(30(42)36-29)16-22(17-44-28)43-12-11-37(4)5;1-4-23(41)38-5-7-39(8-6-38)27-18-11-19(29(33,34)35)24(17-12-20(30)22(32)13-21(17)31)26-25(18)40(28(42)36-27)14-16(15-44-26)43-10-9-37(2)3;1-4-23(40)37-7-9-38(10-8-37)27-19-14-20(29(32,33)34)24(17-5-6-22(31)21(30)13-17)26-25(19)39(28(41)35-27)15-18(16-43-26)42-12-11-36(2)3/h6-10,13,18-19,22H,1,11-12,14-17H2,2-5H3;4,11-13,16H,1,5-10,14-15H2,2-3H3;4-6,13-14,18H,1,7-12,15-16H2,2-3H3/t18-,19+,22?
• InChIKey: UWHKZJUYSRGSTG-RBNUEXKJSA-N
• XLogP: 14.55
• TPSA: 212.73 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.91
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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)-12-[2-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 165079437) is 8-(5-chloro-2,4-difluorophenyl)-12-[2-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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(OCCN(C)C)C3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OCCN(C)C)C3)CC1.C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SCC(OCCN(C)C)C3)C[C@@H]1C.

What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is UWHKZJUYSRGSTG-RBNUEXKJSA-N. The full InChI is InChI=1S/C31H35F4N5O3S.C29H29ClF5N5O3S.C29H30ClF4N5O3S/c1-6-25(41)40-18(2)14-38(15-19(40)3)29-23-13-24(31(33,34)35)26(20-7-9-21(32)10-8-20)28-27(23)39(30(42)36-29)16-22(17-44-28)43-12-11-37(4)5;1-4-23(41)38-5-7-39(8-6-38)27-18-11-19(29(33,34)35)24(17-12-20(30)22(32)13-21(17)31)26-25(18)40(28(42)36-27)14-16(15-44-26)43-10-9-37(2)3;1-4-23(40)37-7-9-38(10-8-37)27-19-14-20(29(32,33)34)24(17-5-6-22(31)21(30)13-17)26-25(19)39(28(41)35-27)15-18(16-43-26)42-12-11-36(2)3/h6-10,13,18-19,22H,1,11-12,14-17H2,2-5H3;4,11-13,16H,1,5-10,14-15H2,2-3H3;4-6,13-14,18H,1,7-12,15-16H2,2-3H3/t18-,19+,22?;;.

What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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 1931.91 g/mol, XLogP of 14.55, 21 rotatable bonds, 0 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-(dimethylamino)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-(dimethylamino)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;12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-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 165079437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).