[(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

C22H20F3N3O2 — CID 68992643

IUPAC[(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCc1cc(C)cc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)c1
InChIInChI=1S/C22H20F3N3O2/c1-14-8-15(2)10-17(9-14)18-11-20(28-13-27-18)26-12-19(16-6-4-3-5-7-16)30-21(29)22(23,24)25/h3-11,13,19H,12H2,1-2H3,(H,26,27,28)/t19-/m0/s1
InChIKeyXXJGVGLKGVDHPT-IBGZPJMESA-N
MW415.42 g/mol
LogP5.02
Rot. Bonds6

About [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

[(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 68992643) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID68992643
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name[(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCc1cc(C)cc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)c1
InChIInChI=1S/C22H20F3N3O2/c1-14-8-15(2)10-17(9-14)18-11-20(28-13-27-18)26-12-19(16-6-4-3-5-7-16)30-21(29)22(23,24)25/h3-11,13,19H,12H2,1-2H3,(H,26,27,28)/t19-/m0/s1
InChIKeyXXJGVGLKGVDHPT-IBGZPJMESA-N
XLogP5.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 68992643) is [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is Cc1cc(C)cc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)c1.
What is the InChIKey of [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is XXJGVGLKGVDHPT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-14-8-15(2)10-17(9-14)18-11-20(28-13-27-18)26-12-19(16-6-4-3-5-7-16)30-21(29)22(23,24)25/h3-11,13,19H,12H2,1-2H3,(H,26,27,28)/t19-/m0/s1.
What are the key properties of [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
[(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 415.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68992643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).