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

C26H24Cl2N2O3 — CID 56591287

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid
SMILESCc1cccnc1N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H24Cl2N2O3/c1-16-5-4-12-29-24(16)30-23(17-8-10-19(27)11-9-17)21(18-6-3-7-20(28)13-18)14-26(2,25(30)33)15-22(31)32/h3-13,21,23H,14-15H2,1-2H3,(H,31,32)/t21-,23-,26-/m1/s1
InChIKeyHDWXFCZSCAVMSZ-WHSBFGAESA-N
MW483.40 g/mol
LogP6.44
Rot. Bonds5

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 56591287) has the molecular formula C26H24Cl2N2O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid
PubChem CID56591287
Molecular FormulaC26H24Cl2N2O3
Molecular Weight483.40 g/mol
Exact Mass482.12
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid
SMILESCc1cccnc1N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H24Cl2N2O3/c1-16-5-4-12-29-24(16)30-23(17-8-10-19(27)11-9-17)21(18-6-3-7-20(28)13-18)14-26(2,25(30)33)15-22(31)32/h3-13,21,23H,14-15H2,1-2H3,(H,31,32)/t21-,23-,26-/m1/s1
InChIKeyHDWXFCZSCAVMSZ-WHSBFGAESA-N
XLogP6.44
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid (CID 56591287) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-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-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid is Cc1cccnc1N1C(=O)[C@@](C)(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-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is HDWXFCZSCAVMSZ-WHSBFGAESA-N. The full InChI is InChI=1S/C26H24Cl2N2O3/c1-16-5-4-12-29-24(16)30-23(17-8-10-19(27)11-9-17)21(18-6-3-7-20(28)13-18)14-26(2,25(30)33)15-22(31)32/h3-13,21,23H,14-15H2,1-2H3,(H,31,32)/t21-,23-,26-/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 483.40 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 56591287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).