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

C28H27N5O — CID 10161039

IUPAC1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
SMILESCN1CCC(CNC(=O)Nc2cccc(C#N)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C28H27N5O/c1-33-14-12-28(13-15-33,20-31-27(34)32-26-7-3-5-22(17-26)19-30)25-10-8-23(9-11-25)24-6-2-4-21(16-24)18-29/h2-11,16-17H,12-15,20H2,1H3,(H2,31,32,34)
InChIKeyYQTALQCXVJVNGF-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.88
Rot. Bonds5

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

1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea (PubChem CID 10161039) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
PubChem CID10161039
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
SMILESCN1CCC(CNC(=O)Nc2cccc(C#N)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C28H27N5O/c1-33-14-12-28(13-15-33,20-31-27(34)32-26-7-3-5-22(17-26)19-30)25-10-8-23(9-11-25)24-6-2-4-21(16-24)18-29/h2-11,16-17H,12-15,20H2,1H3,(H2,31,32,34)
InChIKeyYQTALQCXVJVNGF-UHFFFAOYSA-N
XLogP4.88
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea (CID 10161039) is 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea is CN1CCC(CNC(=O)Nc2cccc(C#N)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea?
The InChIKey is YQTALQCXVJVNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-33-14-12-28(13-15-33,20-31-27(34)32-26-7-3-5-22(17-26)19-30)25-10-8-23(9-11-25)24-6-2-4-21(16-24)18-29/h2-11,16-17H,12-15,20H2,1H3,(H2,31,32,34).
What are the key properties of 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea?
1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea has a molecular weight of 449.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea is sourced from PubChem (CID 10161039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).