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

C24H27Cl2NO4 — CID 174192975

IUPAC2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(CO)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H27Cl2NO4/c1-3-19(14-28)27-22(15-7-9-17(25)10-8-15)20(16-5-4-6-18(26)11-16)12-24(2,23(27)31)13-21(29)30/h4-11,19-20,22,28H,3,12-14H2,1-2H3,(H,29,30)/t19?,20?,22-,24-/m1/s1
InChIKeyPSVIJRZZFHPPFN-ZWHIFUDYSA-N
MW464.39 g/mol
LogP5.30
Rot. Bonds7

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

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 174192975) has the molecular formula C24H27Cl2NO4 and a molecular weight of 464.39 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID174192975
Molecular FormulaC24H27Cl2NO4
Molecular Weight464.39 g/mol
Exact Mass463.13
IUPAC Name2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(CO)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H27Cl2NO4/c1-3-19(14-28)27-22(15-7-9-17(25)10-8-15)20(16-5-4-6-18(26)11-16)12-24(2,23(27)31)13-21(29)30/h4-11,19-20,22,28H,3,12-14H2,1-2H3,(H,29,30)/t19?,20?,22-,24-/m1/s1
InChIKeyPSVIJRZZFHPPFN-ZWHIFUDYSA-N
XLogP5.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 149376462
2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412095
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412000
2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412004
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999850
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67999779
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylsulfonylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573255
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-(propan-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid
CID 70644704
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67999801
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
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 174192975) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(CO)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is PSVIJRZZFHPPFN-ZWHIFUDYSA-N. The full InChI is InChI=1S/C24H27Cl2NO4/c1-3-19(14-28)27-22(15-7-9-17(25)10-8-15)20(16-5-4-6-18(26)11-16)12-24(2,23(27)31)13-21(29)30/h4-11,19-20,22,28H,3,12-14H2,1-2H3,(H,29,30)/t19?,20?,22-,24-/m1/s1.
What are the key properties of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 464.39 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 174192975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).