1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea

C18H16FN3O — CID 113214424

IUPAC1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCC2(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C18H16FN3O/c19-15-5-3-14(4-6-15)18(9-10-18)12-21-17(23)22-16-7-1-13(11-20)2-8-16/h1-8H,9-10,12H2,(H2,21,22,23)
InChIKeyYMEPUJAMTZODDK-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea

1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea (PubChem CID 113214424) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
PubChem CID113214424
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCC2(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C18H16FN3O/c19-15-5-3-14(4-6-15)18(9-10-18)12-21-17(23)22-16-7-1-13(11-20)2-8-16/h1-8H,9-10,12H2,(H2,21,22,23)
InChIKeyYMEPUJAMTZODDK-UHFFFAOYSA-N
XLogP3.55
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-cyanophenyl)-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214748
1-(3,4-difluorophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214427
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 113214398
1-(4-cyanophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619734
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(3-cyanophenyl)urea
CID 113214561
1-[(1-aminocyclohexyl)methyl]-3-(4-cyanophenyl)urea
CID 61300035
1-(3-cyanophenyl)-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214747
N'-(4-ethylphenyl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]oxamide
CID 42335602
2-[[4-(4-cyanophenoxy)phenyl]carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 49280558
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
CID 108870350
1-(4-bromophenyl)-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
CID 113214075
1-butan-2-yl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214285

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea (CID 113214424) is 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea is N#Cc1ccc(NC(=O)NCC2(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
The InChIKey is YMEPUJAMTZODDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-15-5-3-14(4-6-15)18(9-10-18)12-21-17(23)22-16-7-1-13(11-20)2-8-16/h1-8H,9-10,12H2,(H2,21,22,23).
What are the key properties of 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea?
1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea has a molecular weight of 309.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 113214424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).