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

C20H16F5N3O2S — CID 156520113

IUPAC8-(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
SMILESCN(C)C1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1
InChIInChI=1S/C20H16F5N3O2S/c1-27(2)10-7-28-16-12(18(29)26-19(28)30)6-13(20(23,24)25)15(17(16)31-8-10)11-4-3-9(21)5-14(11)22/h3-6,10H,7-8H2,1-2H3,(H,26,29,30)
InChIKeyHVZSRQPSQISNTB-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.69
Rot. Bonds2

About 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

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 (PubChem CID 156520113) has the molecular formula C20H16F5N3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID156520113
Molecular FormulaC20H16F5N3O2S
Molecular Weight457.42 g/mol
Exact Mass457.09
IUPAC Name8-(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
SMILESCN(C)C1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1
InChIInChI=1S/C20H16F5N3O2S/c1-27(2)10-7-28-16-12(18(29)26-19(28)30)6-13(20(23,24)25)15(17(16)31-8-10)11-4-3-9(21)5-14(11)22/h3-6,10H,7-8H2,1-2H3,(H,26,29,30)
InChIKeyHVZSRQPSQISNTB-UHFFFAOYSA-N
XLogP3.69
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[methyl(2,2,2-trifluoroethyl)amino]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-2,4-dione
CID 165074338
(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
(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
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
(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
(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 164541512
12-[amino(methyl)amino]-8-(2,4-difluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;ethenamine
CID 156797559
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-(2,4-difluorophenyl)-4-[(3R,5S)-4-(2-fluoroprop-2-enoyl)-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 167115556
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1.
What is the InChIKey of 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?
The InChIKey is HVZSRQPSQISNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O2S/c1-27(2)10-7-28-16-12(18(29)26-19(28)30)6-13(20(23,24)25)15(17(16)31-8-10)11-4-3-9(21)5-14(11)22/h3-6,10H,7-8H2,1-2H3,(H,26,29,30).
What are the key properties of 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?
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 has a molecular weight of 457.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156520113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).