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

C23H25Cl2NO3 — CID 58573494

IUPAC2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
SMILESCC(C)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2NO3/c1-14(2)26-22(29)16(13-21(27)28)12-20(15-5-4-6-19(25)11-15)23(26,3)17-7-9-18(24)10-8-17/h4-11,14,16,20H,12-13H2,1-3H3,(H,27,28)/t16-,20+,23+/m0/s1
InChIKeyLQRDMEGRDDOARK-LERMDLETSA-N
MW434.36 g/mol
LogP5.72
Rot. Bonds5

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid (PubChem CID 58573494) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
PubChem CID58573494
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
SMILESCC(C)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2NO3/c1-14(2)26-22(29)16(13-21(27)28)12-20(15-5-4-6-19(25)11-15)23(26,3)17-7-9-18(24)10-8-17/h4-11,14,16,20H,12-13H2,1-3H3,(H,27,28)/t16-,20+,23+/m0/s1
InChIKeyLQRDMEGRDDOARK-LERMDLETSA-N
XLogP5.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Navtemadlin
CID 58573469
{(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(2s,3s)-2-Hydroxypentan-3-Yl]-3-Methyl-2-Oxopiperidin-3-Yl}acetic Acid
CID 56965957
{(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1s)-1-Cyclopropyl-2-(Pyrrolidin-1-Ylsulfonyl)ethyl]-3-Methyl-2-Oxopiperidin-3-Yl}acetic Acid
CID 67999919
[(3r,5r,6s)-1-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-3-Methyl-2-Oxopiperidin-3-Yl]acetic Acid
CID 68000593
[(3r,5r,6s)-1-[(2s)-1-Tert-Butoxy-1-Oxobutan-2-Yl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-2-Oxopiperidin-3-Yl]acetic Acid
CID 56591324
[(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-(Cyclopropylmethyl)-2-Oxopiperidin-3-Yl]acetic Acid
CID 56591370
2-((3R,5R,6S)-1-((S)-1-tert-butoxy-1-oxobutan-2-yl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl)acetic acid
CID 56591154
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573149
2-[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfamoyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573543
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-methylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 58573595
2-[(3R,5R,6S)-1-[(2S)-1-[tert-butylsulfonyl(methyl)amino]butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573852
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-methylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573858

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid (CID 58573494) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid is CC(C)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@]1(C)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
The InChIKey is LQRDMEGRDDOARK-LERMDLETSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-14(2)26-22(29)16(13-21(27)28)12-20(15-5-4-6-19(25)11-15)23(26,3)17-7-9-18(24)10-8-17/h4-11,14,16,20H,12-13H2,1-3H3,(H,27,28)/t16-,20+,23+/m0/s1.
What are the key properties of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid?
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid has a molecular weight of 434.36 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-6-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).