1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea

C29H30Cl2N4O — CID 10118863

IUPAC1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESCC(C)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H30Cl2N4O/c1-20(2)35-12-10-29(11-13-35,19-33-28(36)34-27-16-25(30)15-26(31)17-27)24-8-6-22(7-9-24)23-5-3-4-21(14-23)18-32/h3-9,14-17,20H,10-13,19H2,1-2H3,(H2,33,34,36)
InChIKeyMDFREDVMUDXVQO-UHFFFAOYSA-N
MW521.49 g/mol
LogP7.10
Rot. Bonds6

About 1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea

1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10118863) has the molecular formula C29H30Cl2N4O and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10118863
Molecular FormulaC29H30Cl2N4O
Molecular Weight521.49 g/mol
Exact Mass520.18
IUPAC Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESCC(C)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H30Cl2N4O/c1-20(2)35-12-10-29(11-13-35,19-33-28(36)34-27-16-25(30)15-26(31)17-27)24-8-6-22(7-9-24)23-5-3-4-21(14-23)18-32/h3-9,14-17,20H,10-13,19H2,1-2H3,(H2,33,34,36)
InChIKeyMDFREDVMUDXVQO-UHFFFAOYSA-N
XLogP7.10
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-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
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-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (CID 10118863) is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is CC(C)N1CCC(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-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is MDFREDVMUDXVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O/c1-20(2)35-12-10-29(11-13-35,19-33-28(36)34-27-16-25(30)15-26(31)17-27)24-8-6-22(7-9-24)23-5-3-4-21(14-23)18-32/h3-9,14-17,20H,10-13,19H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
1-[[4-[4-(3-cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 521.49 g/mol, XLogP of 7.10, 6 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-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10118863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).