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

C25H25F5N4O2S — CID 156797626

IUPAC(11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCOC[C@@H]1Cn2c(=O)nc(N3CCN(C)C[C@@H]3C)c3cc(C(F)(F)F)c(-c4ccc(F)cc4F)c(c32)S1
InChIInChI=1S/C25H25F5N4O2S/c1-13-10-32(2)6-7-33(13)23-17-9-18(25(28,29)30)20(16-5-4-14(26)8-19(16)27)22-21(17)34(24(35)31-23)11-15(37-22)12-36-3/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3/t13-,15-/m0/s1
InChIKeyOZAIUQRNRZTBFD-ZFWWWQNUSA-N
MW540.56 g/mol
LogP4.62
Rot. Bonds4

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

(11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156797626) has the molecular formula C25H25F5N4O2S and a molecular weight of 540.56 g/mol. Its IUPAC name is (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name(11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156797626
Molecular FormulaC25H25F5N4O2S
Molecular Weight540.56 g/mol
Exact Mass540.16
IUPAC Name(11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCOC[C@@H]1Cn2c(=O)nc(N3CCN(C)C[C@@H]3C)c3cc(C(F)(F)F)c(-c4ccc(F)cc4F)c(c32)S1
InChIInChI=1S/C25H25F5N4O2S/c1-13-10-32(2)6-7-33(13)23-17-9-18(25(28,29)30)20(16-5-4-14(26)8-19(16)27)22-21(17)34(24(35)31-23)11-15(37-22)12-36-3/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3/t13-,15-/m0/s1
InChIKeyOZAIUQRNRZTBFD-ZFWWWQNUSA-N
XLogP4.62
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156797626) is (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is COC[C@@H]1Cn2c(=O)nc(N3CCN(C)C[C@@H]3C)c3cc(C(F)(F)F)c(-c4ccc(F)cc4F)c(c32)S1.
What is the InChIKey of (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is OZAIUQRNRZTBFD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C25H25F5N4O2S/c1-13-10-32(2)6-7-33(13)23-17-9-18(25(28,29)30)20(16-5-4-14(26)8-19(16)27)22-21(17)34(24(35)31-23)11-15(37-22)12-36-3/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
(11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 540.56 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-8-(2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-11-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156797626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).