[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone

C22H20F3N5O — CID 95806529

IUPAC[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESNc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN(C(=O)c3ccccn3)C2)n1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)16-8-6-14(7-9-16)17-12-28-21(26)29-19(17)15-4-3-11-30(13-15)20(31)18-5-1-2-10-27-18/h1-2,5-10,12,15H,3-4,11,13H2,(H2,26,28,29)/t15-/m1/s1
InChIKeyXBOAQXFYTXODNZ-OAHLLOKOSA-N
MW427.43 g/mol
LogP4.16
Rot. Bonds3

About [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone

[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 95806529) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID95806529
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESNc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN(C(=O)c3ccccn3)C2)n1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)16-8-6-14(7-9-16)17-12-28-21(26)29-19(17)15-4-3-11-30(13-15)20(31)18-5-1-2-10-27-18/h1-2,5-10,12,15H,3-4,11,13H2,(H2,26,28,29)/t15-/m1/s1
InChIKeyXBOAQXFYTXODNZ-OAHLLOKOSA-N
XLogP4.16
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 110248872
[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110266472
[(3S)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95806520
[(3S)-3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95806587
[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 129456810
[(3R)-3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 92565297
pyridin-4-yl-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590860
[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 171700015
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 70775154
[3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110219727
[(3R)-3-[2-[(3S)-3-methylpiperidin-1-yl]-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95808388
[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95806590

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 95806529) is [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone is Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN(C(=O)c3ccccn3)C2)n1.
What is the InChIKey of [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is XBOAQXFYTXODNZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)16-8-6-14(7-9-16)17-12-28-21(26)29-19(17)15-4-3-11-30(13-15)20(31)18-5-1-2-10-27-18/h1-2,5-10,12,15H,3-4,11,13H2,(H2,26,28,29)/t15-/m1/s1.
What are the key properties of [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 427.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 95806529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).