1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea

C29H30Cl3N3O — CID 11295707

IUPAC1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C29H30Cl3N3O/c30-22-5-3-4-21(16-22)20-8-10-27(11-9-20)35(29(36)33-25-18-23(31)17-24(32)19-25)28-12-14-34(15-13-28)26-6-1-2-7-26/h3-5,8-11,16-19,26,28H,1-2,6-7,12-15H2,(H,33,36)
InChIKeyILWJAUZBOBRMBD-UHFFFAOYSA-N
MW542.94 g/mol
LogP8.76
Rot. Bonds5

About 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea

1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea (PubChem CID 11295707) has the molecular formula C29H30Cl3N3O and a molecular weight of 542.94 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea
PubChem CID11295707
Molecular FormulaC29H30Cl3N3O
Molecular Weight542.94 g/mol
Exact Mass541.15
IUPAC Name1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C29H30Cl3N3O/c30-22-5-3-4-21(16-22)20-8-10-27(11-9-20)35(29(36)33-25-18-23(31)17-24(32)19-25)28-12-14-34(15-13-28)26-6-1-2-7-26/h3-5,8-11,16-19,26,28H,1-2,6-7,12-15H2,(H,33,36)
InChIKeyILWJAUZBOBRMBD-UHFFFAOYSA-N
XLogP8.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
CID 57339424
NAcM-OPT
CID 126711307
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118862
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118863
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10209344
4-(3,4-Dichlorophenyl)-N-[4-(propan-2-YL)phenyl]piperazine-1-carboxamide
CID 3869471
3-(3-Chloro-4-methylphenyl)-1,1-dibenzylurea
CID 3498635
N-{[1-(3-chlorobenzyl)piperidin-4-yl]methyl}-N'-(4-chlorophenyl)urea
CID 6625088
N-{[1-(3-chlorobenzyl)piperidin-4-yl]methyl}-N'-(3-chloro-4-methylphenyl)urea
CID 15989508
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10117415
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10142124
1-[4-(Cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 10142464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea (CID 11295707) is 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea is O=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea?
The InChIKey is ILWJAUZBOBRMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl3N3O/c30-22-5-3-4-21(16-22)20-8-10-27(11-9-20)35(29(36)33-25-18-23(31)17-24(32)19-25)28-12-14-34(15-13-28)26-6-1-2-7-26/h3-5,8-11,16-19,26,28H,1-2,6-7,12-15H2,(H,33,36).
What are the key properties of 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea?
1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea has a molecular weight of 542.94 g/mol, XLogP of 8.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 11295707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).