2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile

C19H11F4N3O2S — CID 164542124

IUPAC2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1-c1c(C(F)(F)F)cc2c(=O)[nH]c(=O)n3c2c1SCCC3
InChIInChI=1S/C19H11F4N3O2S/c20-10-2-3-11(9(6-10)8-24)14-13(19(21,22)23)7-12-15-16(14)29-5-1-4-26(15)18(28)25-17(12)27/h2-3,6-7H,1,4-5H2,(H,25,27,28)
InChIKeyUAWLNOVFMWUDGN-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.88
Rot. Bonds1

About 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile

2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile (PubChem CID 164542124) has the molecular formula C19H11F4N3O2S and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile
PubChem CID164542124
Molecular FormulaC19H11F4N3O2S
Molecular Weight421.38 g/mol
Exact Mass421.05
IUPAC Name2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1-c1c(C(F)(F)F)cc2c(=O)[nH]c(=O)n3c2c1SCCC3
InChIInChI=1S/C19H11F4N3O2S/c20-10-2-3-11(9(6-10)8-24)14-13(19(21,22)23)7-12-15-16(14)29-5-1-4-26(15)18(28)25-17(12)27/h2-3,6-7H,1,4-5H2,(H,25,27,28)
InChIKeyUAWLNOVFMWUDGN-UHFFFAOYSA-N
XLogP3.88
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile with MolForge

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Related Compounds

8-(2,4-difluorophenyl)-12-(dimethylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 156520113
(12S)-8-(2,4-difluorophenyl)-12-[methyl(2,2,2-trifluoroethyl)amino]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 156520860
8-(2,4-difluorophenyl)-4-[(2S)-2-methylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520045
8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione
CID 156520656
(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane
CID 165014099
(12S)-8-(2,4-difluorophenyl)-12-[(1-methylazetidin-3-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 163227101
8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 166534266
8-(2,4-difluorophenyl)-4-[9-(2-fluoroprop-2-enoyl)-7-hydroxy-3,9-diazabicyclo[3.3.1]nonan-3-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520504
8-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164541836
(3S)-4-[8-(2,4-difluorophenyl)-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-carboxylic acid
CID 156506868
(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 164541432
8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520827

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile (CID 164542124) is 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1-c1c(C(F)(F)F)cc2c(=O)[nH]c(=O)n3c2c1SCCC3.
What is the InChIKey of 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile?
The InChIKey is UAWLNOVFMWUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N3O2S/c20-10-2-3-11(9(6-10)8-24)14-13(19(21,22)23)7-12-15-16(14)29-5-1-4-26(15)18(28)25-17(12)27/h2-3,6-7H,1,4-5H2,(H,25,27,28).
What are the key properties of 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile?
2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile has a molecular weight of 421.38 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 164542124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).