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

C27H26Cl2N4O — CID 10117415

IUPAC1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C27H26Cl2N4O/c1-33-11-9-27(10-12-33,18-31-26(34)32-25-15-23(28)14-24(29)16-25)22-7-5-20(6-8-22)21-4-2-3-19(13-21)17-30/h2-8,13-16H,9-12,18H2,1H3,(H2,31,32,34)
InChIKeyOHBAXLZGYJNACS-UHFFFAOYSA-N
MW493.44 g/mol
LogP6.32
Rot. Bonds5

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

1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10117415) has the molecular formula C27H26Cl2N4O and a molecular weight of 493.44 g/mol. Its IUPAC name is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10117415
Molecular FormulaC27H26Cl2N4O
Molecular Weight493.44 g/mol
Exact Mass492.15
IUPAC Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C27H26Cl2N4O/c1-33-11-9-27(10-12-33,18-31-26(34)32-25-15-23(28)14-24(29)16-25)22-7-5-20(6-8-22)21-4-2-3-19(13-21)17-30/h2-8,13-16H,9-12,18H2,1H3,(H2,31,32,34)
InChIKeyOHBAXLZGYJNACS-UHFFFAOYSA-N
XLogP6.32
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-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-Chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10186594
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
N-(4-chlorophenyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 44555473
N-(4-chlorophenyl)-N'-{[1-(2,5-dimethylbenzyl)piperidin-4-yl]methyl}urea
CID 22430352
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10115919
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10140707

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (CID 10117415) is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is OHBAXLZGYJNACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O/c1-33-11-9-27(10-12-33,18-31-26(34)32-25-15-23(28)14-24(29)16-25)22-7-5-20(6-8-22)21-4-2-3-19(13-21)17-30/h2-8,13-16H,9-12,18H2,1H3,(H2,31,32,34).
What are the key properties of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 493.44 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10117415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).