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

C22H25F3N4O — CID 110248872

IUPAC[3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
SMILESNc1ncc(-c2ccc(C(F)(F)F)cc2)c(C2CCCN(C(=O)C3CCCC3)C2)n1
InChIInChI=1S/C22H25F3N4O/c23-22(24,25)17-9-7-14(8-10-17)18-12-27-21(26)28-19(18)16-6-3-11-29(13-16)20(30)15-4-1-2-5-15/h7-10,12,15-16H,1-6,11,13H2,(H2,26,27,28)
InChIKeyIYNDRJYDERNJNE-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.64
Rot. Bonds3

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

[3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone (PubChem CID 110248872) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
PubChem CID110248872
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name[3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
SMILESNc1ncc(-c2ccc(C(F)(F)F)cc2)c(C2CCCN(C(=O)C3CCCC3)C2)n1
InChIInChI=1S/C22H25F3N4O/c23-22(24,25)17-9-7-14(8-10-17)18-12-27-21(26)28-19(18)16-6-3-11-29(13-16)20(30)15-4-1-2-5-15/h7-10,12,15-16H,1-6,11,13H2,(H2,26,27,28)
InChIKeyIYNDRJYDERNJNE-UHFFFAOYSA-N
XLogP4.64
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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]-cyclopentylmethanone
CID 95806590
[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95806529
[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
CID 110248847
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
4-[4-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92617488
1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534
[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 110253139
1-[(3R)-3-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125011903
cyclopropyl-[(3R)-3-(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590922
cyclohexyl-[3-(2-morpholin-4-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110219759

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone (CID 110248872) is [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone is Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(C2CCCN(C(=O)C3CCCC3)C2)n1.
What is the InChIKey of [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone?
The InChIKey is IYNDRJYDERNJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O/c23-22(24,25)17-9-7-14(8-10-17)18-12-27-21(26)28-19(18)16-6-3-11-29(13-16)20(30)15-4-1-2-5-15/h7-10,12,15-16H,1-6,11,13H2,(H2,26,27,28).
What are the key properties of [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone?
[3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone has a molecular weight of 418.46 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 110248872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).