1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea

C26H26ClFN4O — CID 10226765

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea
SMILESCN(C)CCC(CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H26ClFN4O/c1-32(2)13-12-22(17-30-26(33)31-23-10-11-25(28)24(27)15-23)20-8-6-19(7-9-20)21-5-3-4-18(14-21)16-29/h3-11,14-15,22H,12-13,17H2,1-2H3,(H2,30,31,33)
InChIKeyNQSBVOSOIXBYRP-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.87
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea (PubChem CID 10226765) has the molecular formula C26H26ClFN4O and a molecular weight of 464.97 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea
PubChem CID10226765
Molecular FormulaC26H26ClFN4O
Molecular Weight464.97 g/mol
Exact Mass464.18
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea
SMILESCN(C)CCC(CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H26ClFN4O/c1-32(2)13-12-22(17-30-26(33)31-23-10-11-25(28)24(27)15-23)20-8-6-19(7-9-20)21-5-3-4-18(14-21)16-29/h3-11,14-15,22H,12-13,17H2,1-2H3,(H2,30,31,33)
InChIKeyNQSBVOSOIXBYRP-UHFFFAOYSA-N
XLogP5.87
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]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-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
CID 10114686
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-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,4-difluorophenyl)urea
CID 10204151
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10209344
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10230490
N-(4-chlorophenyl)-N'-{[1-(2,5-dimethylbenzyl)piperidin-4-yl]methyl}urea
CID 22430352
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea
CID 10113523
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10115919

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea (CID 10226765) is 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea is CN(C)CCC(CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea?
The InChIKey is NQSBVOSOIXBYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O/c1-32(2)13-12-22(17-30-26(33)31-23-10-11-25(28)24(27)15-23)20-8-6-19(7-9-20)21-5-3-4-18(14-21)16-29/h3-11,14-15,22H,12-13,17H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea has a molecular weight of 464.97 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]urea is sourced from PubChem (CID 10226765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).