2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide

C21H21FN2O2 — CID 66645142

IUPAC2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(F)cc2)cc1)C1CC(C(N)=O)CCO1
InChIInChI=1S/C21H21FN2O2/c22-19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-23)20-12-17(21(24)25)9-10-26-20/h1-8,17-18,20H,9-12H2,(H2,24,25)
InChIKeyUTZPNEURFAMVAC-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.46
Rot. Bonds5

About 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide

2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide (PubChem CID 66645142) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
PubChem CID66645142
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(F)cc2)cc1)C1CC(C(N)=O)CCO1
InChIInChI=1S/C21H21FN2O2/c22-19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-23)20-12-17(21(24)25)9-10-26-20/h1-8,17-18,20H,9-12H2,(H2,24,25)
InChIKeyUTZPNEURFAMVAC-UHFFFAOYSA-N
XLogP3.46
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-Cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
CID 66645166
2-[1-Cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 66645212
4-Amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 90962793
4-Amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 90998330
4-Amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
CID 91007439
4-[4-[2-cyano-2-[(2S)-4-(hydrazinecarbonyl)oxan-2-yl]ethyl]phenyl]-2-fluorobenzamide
CID 142789125
(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide
CID 142789127
4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide
CID 149305645
(2R)-4-(4-aminooxan-4-yl)-2-[[4-(4-fluorophenyl)phenyl]methyl]-4-oxobutanenitrile
CID 157889472
5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile
CID 159234924
(2R)-4-(4-aminooxan-4-yl)-4-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanenitrile
CID 160033726
(2R)-4-(4-aminooxan-4-yl)-2-[[4-(3,4-difluorophenyl)phenyl]methyl]-4-oxobutanenitrile
CID 160092661

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide (CID 66645142) is 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide is N#CC(Cc1ccc(-c2ccc(F)cc2)cc1)C1CC(C(N)=O)CCO1.
What is the InChIKey of 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is UTZPNEURFAMVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-23)20-12-17(21(24)25)9-10-26-20/h1-8,17-18,20H,9-12H2,(H2,24,25).
What are the key properties of 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 66645142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).