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

C22H21F3N2O2 — CID 66645166

IUPAC2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CC(C(N)=O)CCO1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-26)20-12-17(21(27)28)9-10-29-20/h1-8,17-18,20H,9-12H2,(H2,27,28)
InChIKeyFZELIWSHWXXIFE-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.34
Rot. Bonds5

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

2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide (PubChem CID 66645166) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
PubChem CID66645166
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CC(C(N)=O)CCO1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-26)20-12-17(21(27)28)9-10-29-20/h1-8,17-18,20H,9-12H2,(H2,27,28)
InChIKeyFZELIWSHWXXIFE-UHFFFAOYSA-N
XLogP4.34
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-Cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 66645142
2-[1-Cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 66645212
3-[4-(3-Methoxypentyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 69342869
3-[4-(2-Methoxypropyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 69343275
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
(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide
CID 142789127
(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-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide (CID 66645166) is 2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide is N#CC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CC(C(N)=O)CCO1.
What is the InChIKey of 2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is FZELIWSHWXXIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-26)20-12-17(21(27)28)9-10-29-20/h1-8,17-18,20H,9-12H2,(H2,27,28).
What are the key properties of 2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide?
2-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 4.34, 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-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 66645166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).