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

C24H22ClFN4O — CID 10203421

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C24H22ClFN4O/c1-29(2)12-13-30(24(31)28-20-8-11-23(26)22(25)15-20)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-27/h3-11,14-15H,12-13H2,1-2H3,(H,28,31)
InChIKeyTWIOADNIUSVZGY-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.62
Rot. Bonds6

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

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea (PubChem CID 10203421) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea
PubChem CID10203421
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C24H22ClFN4O/c1-29(2)12-13-30(24(31)28-20-8-11-23(26)22(25)15-20)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-27/h3-11,14-15H,12-13H2,1-2H3,(H,28,31)
InChIKeyTWIOADNIUSVZGY-UHFFFAOYSA-N
XLogP5.62
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea (CID 10203421) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea is CN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea?
The InChIKey is TWIOADNIUSVZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-29(2)12-13-30(24(31)28-20-8-11-23(26)22(25)15-20)21-9-6-18(7-10-21)19-5-3-4-17(14-19)16-27/h3-11,14-15H,12-13H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 436.92 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 10203421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).