(6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate

C48H47Cl3N4O4 — CID 161134081

IUPAC(6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C[C@H](Nc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C1CN(Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N1c1ccc(O)cc1
InChIInChI=1S/C25H26Cl2N2O2.C23H21ClN2O2/c1-2-31-25(30)18-29(16-19-6-4-3-5-7-19)17-24(20-8-10-21(26)11-9-20)28-23-14-12-22(27)13-15-23;24-19-8-6-18(7-9-19)22-15-25(14-17-4-2-1-3-5-17)16-23(28)26(22)20-10-12-21(27)13-11-20/h3-15,24,28H,2,16-18H2,1H3;1-13,22,27H,14-16H2/t24-;22-/m00/s1
InChIKeyUMOKKVNKOITFJX-YCBRDRRGSA-N
MW850.29 g/mol
LogP10.85
Rot. Bonds14

About (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate

(6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate (PubChem CID 161134081) has the molecular formula C48H47Cl3N4O4 and a molecular weight of 850.29 g/mol. Its IUPAC name is (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate.

Molecular Properties

Compound Name(6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate
PubChem CID161134081
Molecular FormulaC48H47Cl3N4O4
Molecular Weight850.29 g/mol
Exact Mass848.27
IUPAC Name(6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C[C@H](Nc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C1CN(Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N1c1ccc(O)cc1
InChIInChI=1S/C25H26Cl2N2O2.C23H21ClN2O2/c1-2-31-25(30)18-29(16-19-6-4-3-5-7-19)17-24(20-8-10-21(26)11-9-20)28-23-14-12-22(27)13-15-23;24-19-8-6-18(7-9-19)22-15-25(14-17-4-2-1-3-5-17)16-23(28)26(22)20-10-12-21(27)13-11-20/h3-15,24,28H,2,16-18H2,1H3;1-13,22,27H,14-16H2/t24-;22-/m00/s1
InChIKeyUMOKKVNKOITFJX-YCBRDRRGSA-N
XLogP10.85
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.29
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate?
The IUPAC name of (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate (CID 161134081) is (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate.
What is the SMILES notation for (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate?
The canonical SMILES for (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C[C@H](Nc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C1CN(Cc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N1c1ccc(O)cc1.
What is the InChIKey of (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate?
The InChIKey is UMOKKVNKOITFJX-YCBRDRRGSA-N. The full InChI is InChI=1S/C25H26Cl2N2O2.C23H21ClN2O2/c1-2-31-25(30)18-29(16-19-6-4-3-5-7-19)17-24(20-8-10-21(26)11-9-20)28-23-14-12-22(27)13-15-23;24-19-8-6-18(7-9-19)22-15-25(14-17-4-2-1-3-5-17)16-23(28)26(22)20-10-12-21(27)13-11-20/h3-15,24,28H,2,16-18H2,1H3;1-13,22,27H,14-16H2/t24-;22-/m00/s1.
What are the key properties of (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate?
(6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate has a molecular weight of 850.29 g/mol, XLogP of 10.85, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate is sourced from PubChem (CID 161134081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).