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

C23H20ClFN4O — CID 11452967

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea
SMILESCNCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C23H20ClFN4O/c1-27-11-12-29(23(30)28-19-7-10-22(25)21(24)14-19)20-8-5-17(6-9-20)18-4-2-3-16(13-18)15-26/h2-10,13-14,27H,11-12H2,1H3,(H,28,30)
InChIKeyOSTMRUJPPBVRRB-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.28
Rot. Bonds6

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

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea (PubChem CID 11452967) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea
PubChem CID11452967
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea
SMILESCNCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C23H20ClFN4O/c1-27-11-12-29(23(30)28-19-7-10-22(25)21(24)14-19)20-8-5-17(6-9-20)18-4-2-3-16(13-18)15-26/h2-10,13-14,27H,11-12H2,1H3,(H,28,30)
InChIKeyOSTMRUJPPBVRRB-UHFFFAOYSA-N
XLogP5.28
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-(methylamino)ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea (CID 11452967) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea is CNCCN(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-(methylamino)ethyl]urea?
The InChIKey is OSTMRUJPPBVRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-27-11-12-29(23(30)28-19-7-10-22(25)21(24)14-19)20-8-5-17(6-9-20)18-4-2-3-16(13-18)15-26/h2-10,13-14,27H,11-12H2,1H3,(H,28,30).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(methylamino)ethyl]urea has a molecular weight of 422.89 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 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-(methylamino)ethyl]urea is sourced from PubChem (CID 11452967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).