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

C21H17ClF3N3O2 — CID 68989169

IUPAC[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc1Cl
InChIInChI=1S/C21H17ClF3N3O2/c1-13-7-8-15(9-16(13)22)17-10-19(28-12-27-17)26-11-18(14-5-3-2-4-6-14)30-20(29)21(23,24)25/h2-10,12,18H,11H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyYFSUTBZETWRLLK-SFHVURJKSA-N
MW435.83 g/mol
LogP5.36
Rot. Bonds6

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

[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 68989169) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is [(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID68989169
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc1Cl
InChIInChI=1S/C21H17ClF3N3O2/c1-13-7-8-15(9-16(13)22)17-10-19(28-12-27-17)26-11-18(14-5-3-2-4-6-14)30-20(29)21(23,24)25/h2-10,12,18H,11H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyYFSUTBZETWRLLK-SFHVURJKSA-N
XLogP5.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.36
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-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 68989169) is [(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is Cc1ccc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc1Cl.
What is the InChIKey of [(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is YFSUTBZETWRLLK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-13-7-8-15(9-16(13)22)17-10-19(28-12-27-17)26-11-18(14-5-3-2-4-6-14)30-20(29)21(23,24)25/h2-10,12,18H,11H2,1H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of [(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 435.83 g/mol, XLogP of 5.36, 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-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68989169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).