1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea

C22H15FN4O2 — CID 126674546

IUPAC1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea
SMILESN#CCc1ccc(NC(=O)Nc2cc(Oc3ccc(C#N)cc3)ccc2F)cc1
InChIInChI=1S/C22H15FN4O2/c23-20-10-9-19(29-18-7-3-16(14-25)4-8-18)13-21(20)27-22(28)26-17-5-1-15(2-6-17)11-12-24/h1-10,13H,11H2,(H2,26,27,28)
InChIKeyDSQVNQHKRWBOMK-UHFFFAOYSA-N
MW386.39 g/mol
LogP5.20
Rot. Bonds5

About 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea

1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea (PubChem CID 126674546) has the molecular formula C22H15FN4O2 and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea
PubChem CID126674546
Molecular FormulaC22H15FN4O2
Molecular Weight386.39 g/mol
Exact Mass386.12
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea
SMILESN#CCc1ccc(NC(=O)Nc2cc(Oc3ccc(C#N)cc3)ccc2F)cc1
InChIInChI=1S/C22H15FN4O2/c23-20-10-9-19(29-18-7-3-16(14-25)4-8-18)13-21(20)27-22(28)26-17-5-1-15(2-6-17)11-12-24/h1-10,13H,11H2,(H2,26,27,28)
InChIKeyDSQVNQHKRWBOMK-UHFFFAOYSA-N
XLogP5.20
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(cyanomethyl)phenoxy]-N-[4-[4-(cyanomethyl)phenoxy]phenyl]benzamide;4-(4-cyanophenoxy)-N-[4-(4-cyanophenoxy)phenyl]benzamide;4-(4-methoxyphenoxy)-N-[4-(4-methoxyphenoxy)phenyl]benzamide
CID 158179575
2-[4-(cyanomethyl)phenoxy]-N-(4-cyanophenyl)acetamide
CID 43824284
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596
2-[[4-(4-cyanophenoxy)phenyl]carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 49280558
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
CID 71247406
N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide
CID 16784468
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
1-(4-cyanophenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860121
1-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)urea
CID 107808212
2-[4-(cyanomethyl)phenoxy]-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55848331
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea
CID 91668273

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea (CID 126674546) is 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea is N#CCc1ccc(NC(=O)Nc2cc(Oc3ccc(C#N)cc3)ccc2F)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea?
The InChIKey is DSQVNQHKRWBOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2/c23-20-10-9-19(29-18-7-3-16(14-25)4-8-18)13-21(20)27-22(28)26-17-5-1-15(2-6-17)11-12-24/h1-10,13H,11H2,(H2,26,27,28).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea?
1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea has a molecular weight of 386.39 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[5-(4-cyanophenoxy)-2-fluorophenyl]urea is sourced from PubChem (CID 126674546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).