3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea

C23H19F2N3O3 — CID 60591675

IUPAC3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H19F2N3O3/c1-28(15-17-4-10-21(11-5-17)31-22(24)25)23(29)27-18-6-12-20(13-7-18)30-19-8-2-16(14-26)3-9-19/h2-13,22H,15H2,1H3,(H,27,29)
InChIKeyCPCZUDAKEJUDEW-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.62
Rot. Bonds7

About 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea

3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea (PubChem CID 60591675) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
PubChem CID60591675
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC Name3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H19F2N3O3/c1-28(15-17-4-10-21(11-5-17)31-22(24)25)23(29)27-18-6-12-20(13-7-18)30-19-8-2-16(14-26)3-9-19/h2-13,22H,15H2,1H3,(H,27,29)
InChIKeyCPCZUDAKEJUDEW-UHFFFAOYSA-N
XLogP5.62
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
5-[[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]amino]-2-fluoro-N-methylbenzamide
CID 49285325
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
CID 55696852
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(6-ethylsulfanyl-3-pyridinyl)-1-methylurea
CID 60603061
N-[4-(cyanomethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 9042633
2-(4-cyano-2-ethoxyphenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 39428702
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155118
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
N-(4-cyanophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761634

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea (CID 60591675) is 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea is CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The InChIKey is CPCZUDAKEJUDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c1-28(15-17-4-10-21(11-5-17)31-22(24)25)23(29)27-18-6-12-20(13-7-18)30-19-8-2-16(14-26)3-9-19/h2-13,22H,15H2,1H3,(H,27,29).
What are the key properties of 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea has a molecular weight of 423.42 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 60591675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).