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

C30H30Cl2N4O — CID 10165503

IUPAC1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C30H30Cl2N4O/c31-24-17-25(32)19-26(18-24)34-30(37)36(29-12-14-35(15-13-29)27-6-1-2-7-27)28-10-8-22(9-11-28)23-5-3-4-21(16-23)20-33/h3-5,8-11,16-19,27,29H,1-2,6-7,12-15H2,(H,34,37)
InChIKeyVPUOHMLGGDPCGX-UHFFFAOYSA-N
MW533.50 g/mol
LogP7.98
Rot. Bonds5

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

1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea (PubChem CID 10165503) has the molecular formula C30H30Cl2N4O and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea
PubChem CID10165503
Molecular FormulaC30H30Cl2N4O
Molecular Weight533.50 g/mol
Exact Mass532.18
IUPAC Name1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C30H30Cl2N4O/c31-24-17-25(32)19-26(18-24)34-30(37)36(29-12-14-35(15-13-29)27-6-1-2-7-27)28-10-8-22(9-11-28)23-5-3-4-21(16-23)20-33/h3-5,8-11,16-19,27,29H,1-2,6-7,12-15H2,(H,34,37)
InChIKeyVPUOHMLGGDPCGX-UHFFFAOYSA-N
XLogP7.98
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea with MolForge

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Related Compounds

Tetralin_urea analogue (7o)
CID 11691555
1-[4-(3''-Cyano-biphenyl-4-yl)-1-cyclopropylmethyl-piperidin-4-ylmethyl]-3-(3,5-dichloro-phenyl)-urea
CID 9915039
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
1-(3-Chloro-4-fluorophenyl)-3-(2-(3''-cyanobiphenyl-4-yl)-4-(dimethylamino)butyl)urea
CID 10226765
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10230490
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10115919
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10117415
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10140707
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-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea (CID 10165503) is 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea is N#Cc1cccc(-c2ccc(N(C(=O)Nc3cc(Cl)cc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea?
The InChIKey is VPUOHMLGGDPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O/c31-24-17-25(32)19-26(18-24)34-30(37)36(29-12-14-35(15-13-29)27-6-1-2-7-27)28-10-8-22(9-11-28)23-5-3-4-21(16-23)20-33/h3-5,8-11,16-19,27,29H,1-2,6-7,12-15H2,(H,34,37).
What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea?
1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea has a molecular weight of 533.50 g/mol, XLogP of 7.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10165503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).