8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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

C27H24BrF5N4O2S — CID 164541730

IUPAC8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Br)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC1C
InChIInChI=1S/C27H24BrF5N4O2S/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/h4,8-10,13-14H,1,5-7,11-12H2,2-3H3
InChIKeyGLJXPUABGHPMIS-UHFFFAOYSA-N
MW643.48 g/mol
LogP6.23
Rot. Bonds3

About 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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 164541730) has the molecular formula C27H24BrF5N4O2S and a molecular weight of 643.48 g/mol. Its IUPAC name is 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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 Name8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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 CID164541730
Molecular FormulaC27H24BrF5N4O2S
Molecular Weight643.48 g/mol
Exact Mass642.07
IUPAC Name8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Br)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC1C
InChIInChI=1S/C27H24BrF5N4O2S/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/h4,8-10,13-14H,1,5-7,11-12H2,2-3H3
InChIKeyGLJXPUABGHPMIS-UHFFFAOYSA-N
XLogP6.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[8-(5-bromo-2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164542344
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
8-(5-bromo-2,4-difluorophenyl)-4-(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 164541836
(12S)-8-(5-bromo-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-4-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267763
tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 167115521
8-(5-chloro-2,4-difluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-pyrrolidin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267949
8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrrolidin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520732
8-(5-chloro-2,4-difluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156519814
4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520441
tert-butyl N-[(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-12-yl]carbamate
CID 164542374
(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
8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156521157

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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 164541730) is 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Br)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC1C.
What is the InChIKey of 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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 GLJXPUABGHPMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF5N4O2S/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/h4,8-10,13-14H,1,5-7,11-12H2,2-3H3.
What are the key properties of 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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 643.48 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-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 164541730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).