2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide

C21H20F2N2O2 — CID 66645212

IUPAC2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C1CC(C(N)=O)CCO1
InChIInChI=1S/C21H20F2N2O2/c22-18-6-5-15(10-19(18)23)14-3-1-13(2-4-14)9-17(12-24)20-11-16(21(25)26)7-8-27-20/h1-6,10,16-17,20H,7-9,11H2,(H2,25,26)
InChIKeyIPZJRAMNDMPIRF-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.59
Rot. Bonds5

About 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide

2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide (PubChem CID 66645212) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
PubChem CID66645212
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Name2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C1CC(C(N)=O)CCO1
InChIInChI=1S/C21H20F2N2O2/c22-18-6-5-15(10-19(18)23)14-3-1-13(2-4-14)9-17(12-24)20-11-16(21(25)26)7-8-27-20/h1-6,10,16-17,20H,7-9,11H2,(H2,25,26)
InChIKeyIPZJRAMNDMPIRF-UHFFFAOYSA-N
XLogP3.59
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide (CID 66645212) is 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide is N#CC(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C1CC(C(N)=O)CCO1.
What is the InChIKey of 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is IPZJRAMNDMPIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c22-18-6-5-15(10-19(18)23)14-3-1-13(2-4-14)9-17(12-24)20-11-16(21(25)26)7-8-27-20/h1-6,10,16-17,20H,7-9,11H2,(H2,25,26).
What are the key properties of 2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 370.40 g/mol, XLogP of 3.59, 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-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 66645212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).