4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one

C38H38Cl2N4O4 — CID 158029999

IUPAC4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one
SMILESO=C1CN(C(=O)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN1.O=C1CN(C(=O)CC(c2ccccc2)c2ccccc2)CCN1
InChIInChI=1S/C19H18Cl2N2O2.C19H20N2O2/c20-15-5-1-13(2-6-15)17(14-3-7-16(21)8-4-14)11-19(25)23-10-9-22-18(24)12-23;22-18-14-21(12-11-20-18)19(23)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-8,17H,9-12H2,(H,22,24);1-10,17H,11-14H2,(H,20,22)
InChIKeyFHBIZYGHTUREQR-UHFFFAOYSA-N
MW685.65 g/mol
LogP5.64
Rot. Bonds8

About 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one

4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one (PubChem CID 158029999) has the molecular formula C38H38Cl2N4O4 and a molecular weight of 685.65 g/mol. Its IUPAC name is 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one
PubChem CID158029999
Molecular FormulaC38H38Cl2N4O4
Molecular Weight685.65 g/mol
Exact Mass684.23
IUPAC Name4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one
SMILESO=C1CN(C(=O)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN1.O=C1CN(C(=O)CC(c2ccccc2)c2ccccc2)CCN1
InChIInChI=1S/C19H18Cl2N2O2.C19H20N2O2/c20-15-5-1-13(2-6-15)17(14-3-7-16(21)8-4-14)11-19(25)23-10-9-22-18(24)12-23;22-18-14-21(12-11-20-18)19(23)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-8,17H,9-12H2,(H,22,24);1-10,17H,11-14H2,(H,20,22)
InChIKeyFHBIZYGHTUREQR-UHFFFAOYSA-N
XLogP5.64
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 45228203
(3R)-3-(4-chlorophenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 26317426
4-(2-benzhydrylsulfinylacetyl)piperazin-2-one
CID 51034795
4-(2-phenylpentanoyl)piperazin-2-one
CID 42910023
N-[1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-3-oxopiperazine-1-carboxamide
CID 75436709
3-(4-chlorophenyl)-1-(3-morpholin-4-ylazetidin-1-yl)-3-phenylpropan-1-one
CID 72875141
4-[(3R)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazin-2-one
CID 94677270
4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one
CID 167654166
4-(3,3-diphenylpropanoyl)-1-methylpiperazin-2-one
CID 110708065
3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42802185
4-[2-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetyl]piperazin-2-one
CID 95146154
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-(3-oxopiperazin-1-yl)pentane-1,5-dione
CID 127255202

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one?
The IUPAC name of 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one (CID 158029999) is 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one.
What is the SMILES notation for 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one?
The canonical SMILES for 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one is O=C1CN(C(=O)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN1.O=C1CN(C(=O)CC(c2ccccc2)c2ccccc2)CCN1.
What is the InChIKey of 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one?
The InChIKey is FHBIZYGHTUREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2.C19H20N2O2/c20-15-5-1-13(2-6-15)17(14-3-7-16(21)8-4-14)11-19(25)23-10-9-22-18(24)12-23;22-18-14-21(12-11-20-18)19(23)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-8,17H,9-12H2,(H,22,24);1-10,17H,11-14H2,(H,20,22).
What are the key properties of 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one?
4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one has a molecular weight of 685.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one is sourced from PubChem (CID 158029999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).