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

C20H16F4N4O2S — CID 2985521

IUPAC5-acetyl-11-amino-N-(4-fluorophenyl)-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)Nc4ccc(F)cc4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C20H16F4N4O2S/c1-9(29)28-7-6-12-13(8-28)31-19-14(12)16(20(22,23)24)15(17(25)27-19)18(30)26-11-4-2-10(21)3-5-11/h2-5H,6-8H2,1H3,(H2,25,27)(H,26,30)
InChIKeyNVDHWJNFAGHURE-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.19
Rot. Bonds2

About 5-acetyl-11-amino-N-(4-fluorophenyl)-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-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide (PubChem CID 2985521) has the molecular formula C20H16F4N4O2S and a molecular weight of 452.43 g/mol. Its IUPAC name is 5-acetyl-11-amino-N-(4-fluorophenyl)-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-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide
PubChem CID2985521
Molecular FormulaC20H16F4N4O2S
Molecular Weight452.43 g/mol
Exact Mass452.09
IUPAC Name5-acetyl-11-amino-N-(4-fluorophenyl)-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)Nc4ccc(F)cc4)c(C(F)(F)F)c23)C1
InChIInChI=1S/C20H16F4N4O2S/c1-9(29)28-7-6-12-13(8-28)31-19-14(12)16(20(22,23)24)15(17(25)27-19)18(30)26-11-4-2-10(21)3-5-11/h2-5H,6-8H2,1H3,(H2,25,27)(H,26,30)
InChIKeyNVDHWJNFAGHURE-UHFFFAOYSA-N
XLogP4.19
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.19
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-(4-fluorophenyl)-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-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxamide (CID 2985521) is 5-acetyl-11-amino-N-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)Nc4ccc(F)cc4)c(C(F)(F)F)c23)C1.
What is the InChIKey of 5-acetyl-11-amino-N-(4-fluorophenyl)-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 NVDHWJNFAGHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2S/c1-9(29)28-7-6-12-13(8-28)31-19-14(12)16(20(22,23)24)15(17(25)27-19)18(30)26-11-4-2-10(21)3-5-11/h2-5H,6-8H2,1H3,(H2,25,27)(H,26,30).
What are the key properties of 5-acetyl-11-amino-N-(4-fluorophenyl)-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-(4-fluorophenyl)-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 452.43 g/mol, XLogP of 4.19, 2 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-(4-fluorophenyl)-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 2985521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).