8-(2,4-difluorophenyl)-12-imidazol-1-yl-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

C28H23F5N6O2S — CID 156520757

IUPAC8-(2,4-difluorophenyl)-12-imidazol-1-yl-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
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(n2ccnc2)C3)CC1
InChIInChI=1S/C28H23F5N6O2S/c1-2-22(40)36-7-9-37(10-8-36)26-19-12-20(28(31,32)33)23(18-4-3-16(29)11-21(18)30)25-24(19)39(27(41)35-26)13-17(14-42-25)38-6-5-34-15-38/h2-6,11-12,15,17H,1,7-10,13-14H2
InChIKeyGWFCCDBBHMXFGA-UHFFFAOYSA-N
MW602.59 g/mol
LogP4.74
Rot. Bonds4

About 8-(2,4-difluorophenyl)-12-imidazol-1-yl-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-imidazol-1-yl-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 156520757) has the molecular formula C28H23F5N6O2S and a molecular weight of 602.59 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-12-imidazol-1-yl-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 Name8-(2,4-difluorophenyl)-12-imidazol-1-yl-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 CID156520757
Molecular FormulaC28H23F5N6O2S
Molecular Weight602.59 g/mol
Exact Mass602.15
IUPAC Name8-(2,4-difluorophenyl)-12-imidazol-1-yl-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
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(n2ccnc2)C3)CC1
InChIInChI=1S/C28H23F5N6O2S/c1-2-22(40)36-7-9-37(10-8-36)26-19-12-20(28(31,32)33)23(18-4-3-16(29)11-21(18)30)25-24(19)39(27(41)35-26)13-17(14-42-25)38-6-5-34-15-38/h2-6,11-12,15,17H,1,7-10,13-14H2
InChIKeyGWFCCDBBHMXFGA-UHFFFAOYSA-N
XLogP4.74
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-12-imidazol-1-yl-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-(2,4-difluorophenyl)-12-imidazol-1-yl-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 156520757) is 8-(2,4-difluorophenyl)-12-imidazol-1-yl-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-(2,4-difluorophenyl)-12-imidazol-1-yl-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-(2,4-difluorophenyl)-12-imidazol-1-yl-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(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC(n2ccnc2)C3)CC1.
What is the InChIKey of 8-(2,4-difluorophenyl)-12-imidazol-1-yl-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 GWFCCDBBHMXFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N6O2S/c1-2-22(40)36-7-9-37(10-8-36)26-19-12-20(28(31,32)33)23(18-4-3-16(29)11-21(18)30)25-24(19)39(27(41)35-26)13-17(14-42-25)38-6-5-34-15-38/h2-6,11-12,15,17H,1,7-10,13-14H2.
What are the key properties of 8-(2,4-difluorophenyl)-12-imidazol-1-yl-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-imidazol-1-yl-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 602.59 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-12-imidazol-1-yl-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 156520757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).