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

C25H29Cl2NO3 — CID 56591369

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(CC)CN1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO3/c1-3-16(4-2)15-28-24(17-8-10-20(26)11-9-17)22(18-6-5-7-21(27)12-18)13-19(25(28)31)14-23(29)30/h5-12,16,19,22,24H,3-4,13-15H2,1-2H3,(H,29,30)/t19-,22-,24-/m1/s1
InChIKeyGVBZKJBISLMGIE-ZFJSRUIDSA-N
MW462.42 g/mol
LogP6.58
Rot. Bonds8

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 56591369) has the molecular formula C25H29Cl2NO3 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid
PubChem CID56591369
Molecular FormulaC25H29Cl2NO3
Molecular Weight462.42 g/mol
Exact Mass461.15
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(CC)CN1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO3/c1-3-16(4-2)15-28-24(17-8-10-20(26)11-9-17)22(18-6-5-7-21(27)12-18)13-19(25(28)31)14-23(29)30/h5-12,16,19,22,24H,3-4,13-15H2,1-2H3,(H,29,30)/t19-,22-,24-/m1/s1
InChIKeyGVBZKJBISLMGIE-ZFJSRUIDSA-N
XLogP6.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid (CID 56591369) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid is CCC(CC)CN1C(=O)[C@@H](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)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is GVBZKJBISLMGIE-ZFJSRUIDSA-N. The full InChI is InChI=1S/C25H29Cl2NO3/c1-3-16(4-2)15-28-24(17-8-10-20(26)11-9-17)22(18-6-5-7-21(27)12-18)13-19(25(28)31)14-23(29)30/h5-12,16,19,22,24H,3-4,13-15H2,1-2H3,(H,29,30)/t19-,22-,24-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 462.42 g/mol, XLogP of 6.58, 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)-1-(2-ethylbutyl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 56591369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).