(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

C21H18F5N3O2S — CID 165074338

IUPAC(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
SMILESCc1cc2c(=O)[nH]c(=O)n3c2c(c1-c1ccc(F)cc1F)SC[C@@H](N(C)CC(F)(F)F)C3
InChIInChI=1S/C21H18F5N3O2S/c1-10-5-14-17-18(16(10)13-4-3-11(22)6-15(13)23)32-8-12(28(2)9-21(24,25)26)7-29(17)20(31)27-19(14)30/h3-6,12H,7-9H2,1-2H3,(H,27,30,31)/t12-/m0/s1
InChIKeyUBAOATNNHUCRMS-LBPRGKRZSA-N
MW471.45 g/mol
LogP3.91
Rot. Bonds3

About (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

(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 (PubChem CID 165074338) has the molecular formula C21H18F5N3O2S and a molecular weight of 471.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165074338
Molecular FormulaC21H18F5N3O2S
Molecular Weight471.45 g/mol
Exact Mass471.10
IUPAC Name(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
SMILESCc1cc2c(=O)[nH]c(=O)n3c2c(c1-c1ccc(F)cc1F)SC[C@@H](N(C)CC(F)(F)F)C3
InChIInChI=1S/C21H18F5N3O2S/c1-10-5-14-17-18(16(10)13-4-3-11(22)6-15(13)23)32-8-12(28(2)9-21(24,25)26)7-29(17)20(31)27-19(14)30/h3-6,12H,7-9H2,1-2H3,(H,27,30,31)/t12-/m0/s1
InChIKeyUBAOATNNHUCRMS-LBPRGKRZSA-N
XLogP3.91
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
(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
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
8-(2,4-difluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
CID 165061456
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
tert-butyl (2S,6R)-4-[(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;(12S)-8-chloro-7-methyl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,4-dione;sulfane
CID 165076919
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(=O)[nH]c(=O)n3c2c(c1-c1ccc(F)cc1F)SC[C@@H](N(C)CC(F)(F)F)C3.
What is the InChIKey of (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?
The InChIKey is UBAOATNNHUCRMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F5N3O2S/c1-10-5-14-17-18(16(10)13-4-3-11(22)6-15(13)23)32-8-12(28(2)9-21(24,25)26)7-29(17)20(31)27-19(14)30/h3-6,12H,7-9H2,1-2H3,(H,27,30,31)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.45 g/mol, XLogP of 3.91, 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)-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 is sourced from PubChem (CID 165074338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).