About benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 175579783) has the molecular formula C31H29ClF6N6O5S
and a molecular weight of 747.12 g/mol. Its IUPAC name is benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
Analyze benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 175579783) is benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CS(=O)c1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2.O=C(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is GEUHMGBWZQGZMB-DPQATRGKSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3S.C9H7F3O2/c1-36(35)20-28-16-12-30(17-4-2-3-15(23)18(17)22(24,25)26)8-6-14(16)19(29-20)31-9-10-32(21(33)34)13(11-31)5-7-27;10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h2-4,13H,5-6,8-12H2,1H3,(H,33,34);1-5H,6H2/t13-,36?;/m0./s1.
What are the key properties of benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 747.12 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,2-trifluoroacetate;(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175579783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).