8-(4-fluorophenyl)-12-hydroxy-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

C25H22F4N4O3S — CID 164739997

IUPAC8-(4-fluorophenyl)-12-hydroxy-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)cc5)c(C(F)(F)F)cc24)SCC(O)C3)CC1
InChIInChI=1S/C25H22F4N4O3S/c1-2-19(35)31-7-9-32(10-8-31)23-17-11-18(25(27,28)29)20(14-3-5-15(26)6-4-14)22-21(17)33(24(36)30-23)12-16(34)13-37-22/h2-6,11,16,34H,1,7-10,12-13H2
InChIKeyYWWNPHORPXAPNT-UHFFFAOYSA-N
MW534.54 g/mol
LogP3.52
Rot. Bonds3

About 8-(4-fluorophenyl)-12-hydroxy-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-(4-fluorophenyl)-12-hydroxy-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 164739997) has the molecular formula C25H22F4N4O3S and a molecular weight of 534.54 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-12-hydroxy-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-(4-fluorophenyl)-12-hydroxy-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 CID164739997
Molecular FormulaC25H22F4N4O3S
Molecular Weight534.54 g/mol
Exact Mass534.13
IUPAC Name8-(4-fluorophenyl)-12-hydroxy-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)cc5)c(C(F)(F)F)cc24)SCC(O)C3)CC1
InChIInChI=1S/C25H22F4N4O3S/c1-2-19(35)31-7-9-32(10-8-31)23-17-11-18(25(27,28)29)20(14-3-5-15(26)6-4-14)22-21(17)33(24(36)30-23)12-16(34)13-37-22/h2-6,11,16,34H,1,7-10,12-13H2
InChIKeyYWWNPHORPXAPNT-UHFFFAOYSA-N
XLogP3.52
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)-12-hydroxy-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-(4-fluorophenyl)-12-hydroxy-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 164739997) is 8-(4-fluorophenyl)-12-hydroxy-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-(4-fluorophenyl)-12-hydroxy-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-(4-fluorophenyl)-12-hydroxy-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)cc5)c(C(F)(F)F)cc24)SCC(O)C3)CC1.
What is the InChIKey of 8-(4-fluorophenyl)-12-hydroxy-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 YWWNPHORPXAPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O3S/c1-2-19(35)31-7-9-32(10-8-31)23-17-11-18(25(27,28)29)20(14-3-5-15(26)6-4-14)22-21(17)33(24(36)30-23)12-16(34)13-37-22/h2-6,11,16,34H,1,7-10,12-13H2.
What are the key properties of 8-(4-fluorophenyl)-12-hydroxy-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-(4-fluorophenyl)-12-hydroxy-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 534.54 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-12-hydroxy-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 164739997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).