4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide

C25H28F2N2O3 — CID 129456473

IUPAC4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCC(F)F)c2)CCOCC1
InChIInChI=1S/C25H28F2N2O3/c1-2-12-28-24(31)25(10-13-32-14-11-25)16-20-6-3-4-9-21(20)18-7-5-8-19(15-18)23(30)29-17-22(26)27/h2-9,15,22H,1,10-14,16-17H2,(H,28,31)(H,29,30)
InChIKeyLYZGNEROWZAXQE-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.99
Rot. Bonds9

About 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide

4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide (PubChem CID 129456473) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide
PubChem CID129456473
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCC(F)F)c2)CCOCC1
InChIInChI=1S/C25H28F2N2O3/c1-2-12-28-24(31)25(10-13-32-14-11-25)16-20-6-3-4-9-21(20)18-7-5-8-19(15-18)23(30)29-17-22(26)27/h2-9,15,22H,1,10-14,16-17H2,(H,28,31)(H,29,30)
InChIKeyLYZGNEROWZAXQE-UHFFFAOYSA-N
XLogP3.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide?
The IUPAC name of 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide (CID 129456473) is 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide.
What is the SMILES notation for 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide?
The canonical SMILES for 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide is C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCC(F)F)c2)CCOCC1.
What is the InChIKey of 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide?
The InChIKey is LYZGNEROWZAXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-2-12-28-24(31)25(10-13-32-14-11-25)16-20-6-3-4-9-21(20)18-7-5-8-19(15-18)23(30)29-17-22(26)27/h2-9,15,22H,1,10-14,16-17H2,(H,28,31)(H,29,30).
What are the key properties of 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide?
4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(2,2-difluoroethylcarbamoyl)phenyl]phenyl]methyl]-N-prop-2-enyloxane-4-carboxamide is sourced from PubChem (CID 129456473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).