2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid

C24H21Cl2N3O3 — CID 56591241

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid
SMILESC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(c2ccncn2)C1=O
InChIInChI=1S/C24H21Cl2N3O3/c1-24(13-21(30)31)12-19(16-3-2-4-18(26)11-16)22(15-5-7-17(25)8-6-15)29(23(24)32)20-9-10-27-14-28-20/h2-11,14,19,22H,12-13H2,1H3,(H,30,31)/t19-,22-,24-/m1/s1
InChIKeyDMCGIUZKUVSMAM-ZFJSRUIDSA-N
MW470.36 g/mol
LogP5.53
Rot. Bonds5

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid (PubChem CID 56591241) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid
PubChem CID56591241
Molecular FormulaC24H21Cl2N3O3
Molecular Weight470.36 g/mol
Exact Mass469.10
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid
SMILESC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(c2ccncn2)C1=O
InChIInChI=1S/C24H21Cl2N3O3/c1-24(13-21(30)31)12-19(16-3-2-4-18(26)11-16)22(15-5-7-17(25)8-6-15)29(23(24)32)20-9-10-27-14-28-20/h2-11,14,19,22H,12-13H2,1H3,(H,30,31)/t19-,22-,24-/m1/s1
InChIKeyDMCGIUZKUVSMAM-ZFJSRUIDSA-N
XLogP5.53
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid
CID 118712500
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-pyridin-4-ylpropyl]piperidin-3-yl]acetic acid
CID 68000000
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998943
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2,2-dimethylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 142371878
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 70644660
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(1R)-2-methyl-1-pyridin-2-ylpropyl]-2-oxopiperidin-3-yl]acetic acid
CID 58573848
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 70644566
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573393
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one
CID 76834755
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422603

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid (CID 56591241) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid is C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(c2ccncn2)C1=O.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid?
The InChIKey is DMCGIUZKUVSMAM-ZFJSRUIDSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-24(13-21(30)31)12-19(16-3-2-4-18(26)11-16)22(15-5-7-17(25)8-6-15)29(23(24)32)20-9-10-27-14-28-20/h2-11,14,19,22H,12-13H2,1H3,(H,30,31)/t19-,22-,24-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid has a molecular weight of 470.36 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 56591241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).