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

C31H32Cl2N4O — CID 10209344

IUPAC1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C31H32Cl2N4O/c32-26-17-27(33)19-28(18-26)36-30(38)35-21-31(12-14-37(15-13-31)29-6-1-2-7-29)25-10-8-23(9-11-25)24-5-3-4-22(16-24)20-34/h3-5,8-11,16-19,29H,1-2,6-7,12-15,21H2,(H2,35,36,38)
InChIKeyYWTHSNUPDVPAPM-UHFFFAOYSA-N
MW547.53 g/mol
LogP7.63
Rot. Bonds6

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

1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10209344) has the molecular formula C31H32Cl2N4O and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10209344
Molecular FormulaC31H32Cl2N4O
Molecular Weight547.53 g/mol
Exact Mass546.20
IUPAC Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C31H32Cl2N4O/c32-26-17-27(33)19-28(18-26)36-30(38)35-21-31(12-14-37(15-13-31)29-6-1-2-7-29)25-10-8-23(9-11-25)24-5-3-4-22(16-24)20-34/h3-5,8-11,16-19,29H,1-2,6-7,12-15,21H2,(H2,35,36,38)
InChIKeyYWTHSNUPDVPAPM-UHFFFAOYSA-N
XLogP7.63
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (CID 10209344) is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is YWTHSNUPDVPAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O/c32-26-17-27(33)19-28(18-26)36-30(38)35-21-31(12-14-37(15-13-31)29-6-1-2-7-29)25-10-8-23(9-11-25)24-5-3-4-22(16-24)20-34/h3-5,8-11,16-19,29H,1-2,6-7,12-15,21H2,(H2,35,36,38).
What are the key properties of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
1-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 547.53 g/mol, XLogP of 7.63, 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-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10209344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).