[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate

C25H23F5N4O4S — CID 175797283

IUPAC[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate
SMILESCOCC1Cn2c(=O)nc(OC(=O)N3CCNC(C)C3)c3cc(C(F)(F)F)c(-c4ccc(F)cc4F)c(c32)S1
InChIInChI=1S/C25H23F5N4O4S/c1-12-9-33(6-5-31-12)24(36)38-22-16-8-17(25(28,29)30)19(15-4-3-13(26)7-18(15)27)21-20(16)34(23(35)32-22)10-14(39-21)11-37-2/h3-4,7-8,12,14,31H,5-6,9-11H2,1-2H3
InChIKeyCAFFVKFILGORCS-UHFFFAOYSA-N
MW570.54 g/mol
LogP4.27
Rot. Bonds4

About [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate

[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate (PubChem CID 175797283) has the molecular formula C25H23F5N4O4S and a molecular weight of 570.54 g/mol. Its IUPAC name is [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate
PubChem CID175797283
Molecular FormulaC25H23F5N4O4S
Molecular Weight570.54 g/mol
Exact Mass570.14
IUPAC Name[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate
SMILESCOCC1Cn2c(=O)nc(OC(=O)N3CCNC(C)C3)c3cc(C(F)(F)F)c(-c4ccc(F)cc4F)c(c32)S1
InChIInChI=1S/C25H23F5N4O4S/c1-12-9-33(6-5-31-12)24(36)38-22-16-8-17(25(28,29)30)19(15-4-3-13(26)7-18(15)27)21-20(16)34(23(35)32-22)10-14(39-21)11-37-2/h3-4,7-8,12,14,31H,5-6,9-11H2,1-2H3
InChIKeyCAFFVKFILGORCS-UHFFFAOYSA-N
XLogP4.27
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate?
The IUPAC name of [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate (CID 175797283) is [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate.
What is the SMILES notation for [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate?
The canonical SMILES for [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate is COCC1Cn2c(=O)nc(OC(=O)N3CCNC(C)C3)c3cc(C(F)(F)F)c(-c4ccc(F)cc4F)c(c32)S1.
What is the InChIKey of [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate?
The InChIKey is CAFFVKFILGORCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N4O4S/c1-12-9-33(6-5-31-12)24(36)38-22-16-8-17(25(28,29)30)19(15-4-3-13(26)7-18(15)27)21-20(16)34(23(35)32-22)10-14(39-21)11-37-2/h3-4,7-8,12,14,31H,5-6,9-11H2,1-2H3.
What are the key properties of [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate?
[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate has a molecular weight of 570.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl] 3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175797283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).