8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C27H26BrF5N4O2S — CID 167115602

About 8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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 167115602) has the molecular formula C27H26BrF5N4O2S and a molecular weight of 645.49 g/mol. Its IUPAC name is 8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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: 167115602
• Molecular Formula: C27H26BrF5N4O2S
• Molecular Weight: 645.49 g/mol
• Exact Mass: 644.09
• IUPAC Name: 8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Br)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)C[C@@H]1C
• InChI: InChI=1S/C27H26BrF5N4O2S/c1-4-21(38)37-13(2)11-35(12-14(37)3)25-16-8-17(27(31,32)33)22(15-9-18(28)20(30)10-19(15)29)24-23(16)36(26(39)34-25)6-5-7-40-24/h4,8-10,13-14,21,38H,1,5-7,11-12H2,2-3H3/t13-,14?,21?/m0/s1
• InChIKey: GIKCTTZCYWSFDN-FHDQPZTMSA-N
• XLogP: 6.02
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.49
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 167115602) is 8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Br)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)C[C@@H]1C.

What is the InChIKey of 8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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 GIKCTTZCYWSFDN-FHDQPZTMSA-N. The full InChI is InChI=1S/C27H26BrF5N4O2S/c1-4-21(38)37-13(2)11-35(12-14(37)3)25-16-8-17(27(31,32)33)22(15-9-18(28)20(30)10-19(15)29)24-23(16)36(26(39)34-25)6-5-7-40-24/h4,8-10,13-14,21,38H,1,5-7,11-12H2,2-3H3/t13-,14?,21?/m0/s1.

What are the key properties of 8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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 645.49 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-bromo-2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-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 167115602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).