1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea

C20H20FN3O2 — CID 78896439

IUPAC1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESN#Cc1cc(F)ccc1NC(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H20FN3O2/c21-17-6-7-18(15(12-17)13-22)24-19(25)23-14-20(8-10-26-11-9-20)16-4-2-1-3-5-16/h1-7,12H,8-11,14H2,(H2,23,24,25)
InChIKeyZSUCNMDWXXZCPV-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.57
Rot. Bonds4

About 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea

1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea (PubChem CID 78896439) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea
PubChem CID78896439
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESN#Cc1cc(F)ccc1NC(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H20FN3O2/c21-17-6-7-18(15(12-17)13-22)24-19(25)23-14-20(8-10-26-11-9-20)16-4-2-1-3-5-16/h1-7,12H,8-11,14H2,(H2,23,24,25)
InChIKeyZSUCNMDWXXZCPV-UHFFFAOYSA-N
XLogP3.57
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-4-fluorophenyl)-1-phenylcyclopropane-1-carboxamide
CID 82683758
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
3-amino-N-(2-cyano-4-fluorophenyl)oxolane-3-carboxamide
CID 82016621
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-oxo-4-phenylbutanamide
CID 47070990
1-(2-fluorophenyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]urea
CID 47071711
1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111926804
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
CID 78896423

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea (CID 78896439) is 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea is N#Cc1cc(F)ccc1NC(=O)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The InChIKey is ZSUCNMDWXXZCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-17-6-7-18(15(12-17)13-22)24-19(25)23-14-20(8-10-26-11-9-20)16-4-2-1-3-5-16/h1-7,12H,8-11,14H2,(H2,23,24,25).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea has a molecular weight of 353.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea is sourced from PubChem (CID 78896439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).