1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid

C25H25N3O3 — CID 123611173

IUPAC1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(Cc2ccccc2)C(=O)c2cnc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C25H25N3O3/c29-23(21-16-26-24(27-17-21)19-9-5-2-6-10-19)22(15-18-7-3-1-4-8-18)28-13-11-20(12-14-28)25(30)31/h1-10,16-17,20,22H,11-15H2,(H,30,31)
InChIKeyDALLDHIVACMHMO-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.73
Rot. Bonds7

About 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid

1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid (PubChem CID 123611173) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid
PubChem CID123611173
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(Cc2ccccc2)C(=O)c2cnc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C25H25N3O3/c29-23(21-16-26-24(27-17-21)19-9-5-2-6-10-19)22(15-18-7-3-1-4-8-18)28-13-11-20(12-14-28)25(30)31/h1-10,16-17,20,22H,11-15H2,(H,30,31)
InChIKeyDALLDHIVACMHMO-UHFFFAOYSA-N
XLogP3.73
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-oxo-3-phenyl-1-[4-(tetrazol-1-yl)phenyl]propan-2-yl]piperidine-4-carboxylic acid
CID 123651406
1-(1-phenylpropan-2-yl)piperidine-4-carboxylic acid
CID 65053936
1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122076993
(2R)-1-(4-fluorophenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 2502673
(2R)-2-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 7000195
1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 4317335
(3R)-1-[(2R)-1-phenylpropan-2-yl]pyrrolidine-3-carboxylic acid
CID 129413681
1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 5024671
1-(2-benzyl-3-phenylpropyl)pyrrolidine-3-carboxylic acid
CID 122036313
1-(4-hydroxyphenyl)-2-morpholin-4-yl-3-phenylpropan-1-one
CID 24843920
1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751496
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid (CID 123611173) is 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(Cc2ccccc2)C(=O)c2cnc(-c3ccccc3)nc2)CC1.
What is the InChIKey of 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is DALLDHIVACMHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-23(21-16-26-24(27-17-21)19-9-5-2-6-10-19)22(15-18-7-3-1-4-8-18)28-13-11-20(12-14-28)25(30)31/h1-10,16-17,20,22H,11-15H2,(H,30,31).
What are the key properties of 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid?
1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-3-phenyl-1-(2-phenylpyrimidin-5-yl)propan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123611173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).