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

C26H31Cl2NO3 — CID 58573963

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
SMILESCCC(CC)N1C(=O)[C@@](CC)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO3/c1-4-21(5-2)29-24(17-10-12-19(27)13-11-17)22(18-8-7-9-20(28)14-18)15-26(6-3,25(29)32)16-23(30)31/h7-14,21-22,24H,4-6,15-16H2,1-3H3,(H,30,31)/t22-,24-,26-/m1/s1
InChIKeyGJWADRCYIHHLEY-QIGHUWCUSA-N
MW476.44 g/mol
LogP7.11
Rot. Bonds8

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid (PubChem CID 58573963) has the molecular formula C26H31Cl2NO3 and a molecular weight of 476.44 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
PubChem CID58573963
Molecular FormulaC26H31Cl2NO3
Molecular Weight476.44 g/mol
Exact Mass475.17
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
SMILESCCC(CC)N1C(=O)[C@@](CC)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO3/c1-4-21(5-2)29-24(17-10-12-19(27)13-11-17)22(18-8-7-9-20(28)14-18)15-26(6-3,25(29)32)16-23(30)31/h7-14,21-22,24H,4-6,15-16H2,1-3H3,(H,30,31)/t22-,24-,26-/m1/s1
InChIKeyGJWADRCYIHHLEY-QIGHUWCUSA-N
XLogP7.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]piperidin-3-yl]acetic acid
CID 67999069
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-(1-propan-2-ylsulfonylbutan-2-yl)piperidin-3-yl]acetic acid
CID 67999079
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
2-[(3R,5R,6S)-6-(4-chlorophenyl)-3-ethyl-1-(1-ethylsulfonylbutan-2-yl)-5-(3-iodophenyl)-2-oxopiperidin-3-yl]acetic acid
CID 163838670
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)-1-[2-(benzenesulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 174192914
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 89481709
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[cyclopropylsulfonyl(methyl)amino]ethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 148986844
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,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(cyclobutylsulfonylamino)-1-cyclopropylethyl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
CID 129153900

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid (CID 58573963) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid is CCC(CC)N1C(=O)[C@@](CC)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid?
The InChIKey is GJWADRCYIHHLEY-QIGHUWCUSA-N. The full InChI is InChI=1S/C26H31Cl2NO3/c1-4-21(5-2)29-24(17-10-12-19(27)13-11-17)22(18-8-7-9-20(28)14-18)15-26(6-3,25(29)32)16-23(30)31/h7-14,21-22,24H,4-6,15-16H2,1-3H3,(H,30,31)/t22-,24-,26-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid has a molecular weight of 476.44 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).