(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

C21H15F8N3O2S — CID 156520860

IUPAC(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
SMILESCN(CC(F)(F)F)[C@@H]1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1
InChIInChI=1S/C21H15F8N3O2S/c1-31(8-20(24,25)26)10-6-32-16-12(18(33)30-19(32)34)5-13(21(27,28)29)15(17(16)35-7-10)11-3-2-9(22)4-14(11)23/h2-5,10H,6-8H2,1H3,(H,30,33,34)/t10-/m0/s1
InChIKeyKYCPJRSCLLTSJH-JTQLQIEISA-N
MW525.42 g/mol
LogP4.62
Rot. Bonds3

About (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

(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 (PubChem CID 156520860) has the molecular formula C21H15F8N3O2S and a molecular weight of 525.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156520860
Molecular FormulaC21H15F8N3O2S
Molecular Weight525.42 g/mol
Exact Mass525.08
IUPAC Name(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
SMILESCN(CC(F)(F)F)[C@@H]1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1
InChIInChI=1S/C21H15F8N3O2S/c1-31(8-20(24,25)26)10-6-32-16-12(18(33)30-19(32)34)5-13(21(27,28)29)15(17(16)35-7-10)11-3-2-9(22)4-14(11)23/h2-5,10H,6-8H2,1H3,(H,30,33,34)/t10-/m0/s1
InChIKeyKYCPJRSCLLTSJH-JTQLQIEISA-N
XLogP4.62
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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-[(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
(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
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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CC(F)(F)F)[C@@H]1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1.
What is the InChIKey of (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?
The InChIKey is KYCPJRSCLLTSJH-JTQLQIEISA-N. The full InChI is InChI=1S/C21H15F8N3O2S/c1-31(8-20(24,25)26)10-6-32-16-12(18(33)30-19(32)34)5-13(21(27,28)29)15(17(16)35-7-10)11-3-2-9(22)4-14(11)23/h2-5,10H,6-8H2,1H3,(H,30,33,34)/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156520860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).