1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

C28H27Cl3N4O3 — CID 42707478

IUPAC1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESCC1CN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(Cl)cc2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H27Cl3N4O3/c1-18-17-34(13-14-35(18)26(36)23-12-9-21(30)16-24(23)31)27(37)25(15-19-5-3-2-4-6-19)33-28(38)32-22-10-7-20(29)8-11-22/h2-12,16,18,25H,13-15,17H2,1H3,(H2,32,33,38)
InChIKeyRBNWRZZXLXHYJE-UHFFFAOYSA-N
MW573.91 g/mol
LogP5.75
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea

1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (PubChem CID 42707478) has the molecular formula C28H27Cl3N4O3 and a molecular weight of 573.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
PubChem CID42707478
Molecular FormulaC28H27Cl3N4O3
Molecular Weight573.91 g/mol
Exact Mass572.11
IUPAC Name1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESCC1CN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(Cl)cc2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H27Cl3N4O3/c1-18-17-34(13-14-35(18)26(36)23-12-9-21(30)16-24(23)31)27(37)25(15-19-5-3-2-4-6-19)33-28(38)32-22-10-7-20(29)8-11-22/h2-12,16,18,25H,13-15,17H2,1H3,(H2,32,33,38)
InChIKeyRBNWRZZXLXHYJE-UHFFFAOYSA-N
XLogP5.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea (CID 42707478) is 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is CC1CN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(Cl)cc2)CCN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
The InChIKey is RBNWRZZXLXHYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N4O3/c1-18-17-34(13-14-35(18)26(36)23-12-9-21(30)16-24(23)31)27(37)25(15-19-5-3-2-4-6-19)33-28(38)32-22-10-7-20(29)8-11-22/h2-12,16,18,25H,13-15,17H2,1H3,(H2,32,33,38).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea?
1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea has a molecular weight of 573.91 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 42707478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).