[(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

C22H16F7N3O2S — CID 87647994

IUPAC[(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCSc1nc(NC[C@H](OC(=O)C(F)(F)F)c2ccccc2)cc(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C22H16F7N3O2S/c1-35-20-31-16(13-7-8-14(15(23)9-13)21(24,25)26)10-18(32-20)30-11-17(12-5-3-2-4-6-12)34-19(33)22(27,28)29/h2-10,17H,11H2,1H3,(H,30,31,32)/t17-/m0/s1
InChIKeyJLLZBRTXEGGQRZ-KRWDZBQOSA-N
MW519.44 g/mol
LogP6.28
Rot. Bonds7

About [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

[(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 87647994) has the molecular formula C22H16F7N3O2S and a molecular weight of 519.44 g/mol. Its IUPAC name is [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID87647994
Molecular FormulaC22H16F7N3O2S
Molecular Weight519.44 g/mol
Exact Mass519.09
IUPAC Name[(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCSc1nc(NC[C@H](OC(=O)C(F)(F)F)c2ccccc2)cc(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIInChI=1S/C22H16F7N3O2S/c1-35-20-31-16(13-7-8-14(15(23)9-13)21(24,25)26)10-18(32-20)30-11-17(12-5-3-2-4-6-12)34-19(33)22(27,28)29/h2-10,17H,11H2,1H3,(H,30,31,32)/t17-/m0/s1
InChIKeyJLLZBRTXEGGQRZ-KRWDZBQOSA-N
XLogP6.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 87647994) is [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is CSc1nc(NC[C@H](OC(=O)C(F)(F)F)c2ccccc2)cc(-c2ccc(C(F)(F)F)c(F)c2)n1.
What is the InChIKey of [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is JLLZBRTXEGGQRZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H16F7N3O2S/c1-35-20-31-16(13-7-8-14(15(23)9-13)21(24,25)26)10-18(32-20)30-11-17(12-5-3-2-4-6-12)34-19(33)22(27,28)29/h2-10,17H,11H2,1H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
[(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 519.44 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylsulfanylpyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87647994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).