1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea

C21H15F2N3O2 — CID 155673807

IUPAC1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea
SMILESN#Cc1ccc(OCc2cccc(NC(=O)Nc3cc(F)cc(F)c3)c2)cc1
InChIInChI=1S/C21H15F2N3O2/c22-16-9-17(23)11-19(10-16)26-21(27)25-18-3-1-2-15(8-18)13-28-20-6-4-14(12-24)5-7-20/h1-11H,13H2,(H2,25,26,27)
InChIKeyGFQBUQCZLJYJKY-UHFFFAOYSA-N
MW379.37 g/mol
LogP5.06
Rot. Bonds5

About 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea

1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea (PubChem CID 155673807) has the molecular formula C21H15F2N3O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea
PubChem CID155673807
Molecular FormulaC21H15F2N3O2
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea
SMILESN#Cc1ccc(OCc2cccc(NC(=O)Nc3cc(F)cc(F)c3)c2)cc1
InChIInChI=1S/C21H15F2N3O2/c22-16-9-17(23)11-19(10-16)26-21(27)25-18-3-1-2-15(8-18)13-28-20-6-4-14(12-24)5-7-20/h1-11H,13H2,(H2,25,26,27)
InChIKeyGFQBUQCZLJYJKY-UHFFFAOYSA-N
XLogP5.06
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)-3-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 155673810
2-[4-(4-cyanophenyl)phenoxy]-N-(3-fluorophenyl)acetamide
CID 7966651
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
2-(4-cyanophenoxy)-N-(3-ethylphenyl)acetamide
CID 2100456
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
3-cyano-N-[3-[(4-fluorophenyl)methoxy]phenyl]benzamide
CID 46594970
3-[(4-cyanophenoxy)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzamide
CID 86953978
N-(3-cyano-5-fluorophenyl)-4-[(3-fluoro-4-methylphenyl)methoxy]benzamide
CID 178151488
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea (CID 155673807) is 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea is N#Cc1ccc(OCc2cccc(NC(=O)Nc3cc(F)cc(F)c3)c2)cc1.
What is the InChIKey of 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is GFQBUQCZLJYJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2/c22-16-9-17(23)11-19(10-16)26-21(27)25-18-3-1-2-15(8-18)13-28-20-6-4-14(12-24)5-7-20/h1-11H,13H2,(H2,25,26,27).
What are the key properties of 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea?
1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 379.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea is sourced from PubChem (CID 155673807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).