2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid

C27H28Cl2N2O4 — CID 89481418

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid
SMILESCc1cc(CCCN2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)on1
InChIInChI=1S/C27H28Cl2N2O4/c1-17-13-22(35-30-17)7-4-12-31-25(18-8-10-20(28)11-9-18)23(19-5-3-6-21(29)14-19)15-27(2,26(31)34)16-24(32)33/h3,5-6,8-11,13-14,23,25H,4,7,12,15-16H2,1-2H3,(H,32,33)/t23-,25-,27-/m1/s1
InChIKeyKEHLAURHUBMYSL-DFZDUAMZSA-N
MW515.44 g/mol
LogP6.46
Rot. Bonds8

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481418) has the molecular formula C27H28Cl2N2O4 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID89481418
Molecular FormulaC27H28Cl2N2O4
Molecular Weight515.44 g/mol
Exact Mass514.14
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid
SMILESCc1cc(CCCN2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)on1
InChIInChI=1S/C27H28Cl2N2O4/c1-17-13-22(35-30-17)7-4-12-31-25(18-8-10-20(28)11-9-18)23(19-5-3-6-21(29)14-19)15-27(2,26(31)34)16-24(32)33/h3,5-6,8-11,13-14,23,25H,4,7,12,15-16H2,1-2H3,(H,32,33)/t23-,25-,27-/m1/s1
InChIKeyKEHLAURHUBMYSL-DFZDUAMZSA-N
XLogP6.46
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998943
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
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-[(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-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid
CID 56591241
2-[5-(3-chlorophenyl)-1,6-diethyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 123206539
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174193193
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
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422580
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999874

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid (CID 89481418) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid is Cc1cc(CCCN2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)on1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is KEHLAURHUBMYSL-DFZDUAMZSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4/c1-17-13-22(35-30-17)7-4-12-31-25(18-8-10-20(28)11-9-18)23(19-5-3-6-21(29)14-19)15-27(2,26(31)34)16-24(32)33/h3,5-6,8-11,13-14,23,25H,4,7,12,15-16H2,1-2H3,(H,32,33)/t23-,25-,27-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 515.44 g/mol, XLogP of 6.46, 8 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-1-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).