5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide

C22H20F4N4O2S — CID 2984889

IUPAC5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
SMILESCC(=O)N1CCc2c(sc3nc(N)c(C(=O)NCCc4ccc(F)cc4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C22H20F4N4O2S/c1-11(31)30-9-7-14-15(10-30)33-21-16(14)18(22(24,25)26)17(19(27)29-21)20(32)28-8-6-12-2-4-13(23)5-3-12/h2-5H,6-10H2,1H3,(H2,27,29)(H,28,32)
InChIKeySXTMHJRGJHWEHV-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.91
Rot. Bonds4

About 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide

5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide (PubChem CID 2984889) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide.

Molecular Properties

Compound Name5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
PubChem CID2984889
Molecular FormulaC22H20F4N4O2S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
SMILESCC(=O)N1CCc2c(sc3nc(N)c(C(=O)NCCc4ccc(F)cc4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C22H20F4N4O2S/c1-11(31)30-9-7-14-15(10-30)33-21-16(14)18(22(24,25)26)17(19(27)29-21)20(32)28-8-6-12-2-4-13(23)5-3-12/h2-5H,6-10H2,1H3,(H2,27,29)(H,28,32)
InChIKeySXTMHJRGJHWEHV-UHFFFAOYSA-N
XLogP3.91
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide?
The IUPAC name of 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide (CID 2984889) is 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide.
What is the SMILES notation for 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide?
The canonical SMILES for 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide is CC(=O)N1CCc2c(sc3nc(N)c(C(=O)NCCc4ccc(F)cc4)c(C(F)(F)F)c23)C1.
What is the InChIKey of 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide?
The InChIKey is SXTMHJRGJHWEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-11(31)30-9-7-14-15(10-30)33-21-16(14)18(22(24,25)26)17(19(27)29-21)20(32)28-8-6-12-2-4-13(23)5-3-12/h2-5H,6-10H2,1H3,(H2,27,29)(H,28,32).
What are the key properties of 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide?
5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-11-amino-N-[2-(4-fluorophenyl)ethyl]-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide is sourced from PubChem (CID 2984889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).