1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea

C26H26F2N4O — CID 10114686

IUPAC1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
SMILESCN(C)CCC(CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H26F2N4O/c1-32(2)11-10-22(17-30-26(33)31-25-14-23(27)13-24(28)15-25)20-8-6-19(7-9-20)21-5-3-4-18(12-21)16-29/h3-9,12-15,22H,10-11,17H2,1-2H3,(H2,30,31,33)
InChIKeyPLAWERWMNWXUJO-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.36
Rot. Bonds8

About 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea

1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea (PubChem CID 10114686) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
PubChem CID10114686
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
SMILESCN(C)CCC(CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H26F2N4O/c1-32(2)11-10-22(17-30-26(33)31-25-14-23(27)13-24(28)15-25)20-8-6-19(7-9-20)21-5-3-4-18(12-21)16-29/h3-9,12-15,22H,10-11,17H2,1-2H3,(H2,30,31,33)
InChIKeyPLAWERWMNWXUJO-UHFFFAOYSA-N
XLogP5.36
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea (CID 10114686) is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea is CN(C)CCC(CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is PLAWERWMNWXUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O/c1-32(2)11-10-22(17-30-26(33)31-25-14-23(27)13-24(28)15-25)20-8-6-19(7-9-20)21-5-3-4-18(12-21)16-29/h3-9,12-15,22H,10-11,17H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea?
1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 448.52 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea is sourced from PubChem (CID 10114686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).