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

C24H23F3N4O — CID 95836834

IUPAC1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESNc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)Cc2ccccc2)n1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)18-10-6-9-17(14-18)19-15-29-23(28)30-22(19)20-11-4-5-12-31(20)21(32)13-16-7-2-1-3-8-16/h1-3,6-10,14-15,20H,4-5,11-13H2,(H2,28,29,30)/t20-/m1/s1
InChIKeyMLMMCUVHNIWORR-HXUWFJFHSA-N
MW440.47 g/mol
LogP5.04
Rot. Bonds4

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

1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone (PubChem CID 95836834) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
PubChem CID95836834
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC Name1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESNc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)Cc2ccccc2)n1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)18-10-6-9-17(14-18)19-15-29-23(28)30-22(19)20-11-4-5-12-31(20)21(32)13-16-7-2-1-3-8-16/h1-3,6-10,14-15,20H,4-5,11-13H2,(H2,28,29,30)/t20-/m1/s1
InChIKeyMLMMCUVHNIWORR-HXUWFJFHSA-N
XLogP5.04
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone
CID 95837022
N-[2-[2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110266950
1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 129455118
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836986
3-[4-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione
CID 125016515
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
1-[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95837037
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 95836907
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110253122
1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836984
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110266755
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110266748

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone (CID 95836834) is 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone is Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)Cc2ccccc2)n1.
What is the InChIKey of 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is MLMMCUVHNIWORR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23F3N4O/c25-24(26,27)18-10-6-9-17(14-18)19-15-29-23(28)30-22(19)20-11-4-5-12-31(20)21(32)13-16-7-2-1-3-8-16/h1-3,6-10,14-15,20H,4-5,11-13H2,(H2,28,29,30)/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 440.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 95836834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).