N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide

C31H23F3N2O7 — CID 3851485

IUPACN,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc3c(c2)OCCO3)(c2ccc(-c3cccc(C(F)(F)F)c3)o2)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C31H23F3N2O7/c32-31(33,34)19-3-1-2-18(14-19)22-8-9-27(43-22)30(29(38)35-20-4-6-23-25(15-20)41-12-10-39-23)17-28(37)36(30)21-5-7-24-26(16-21)42-13-11-40-24/h1-9,14-16H,10-13,17H2,(H,35,38)
InChIKeyVFRSDSUUFGZVMK-UHFFFAOYSA-N
MW592.53 g/mol
LogP5.78
Rot. Bonds5

About N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide

N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide (PubChem CID 3851485) has the molecular formula C31H23F3N2O7 and a molecular weight of 592.53 g/mol. Its IUPAC name is N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide
PubChem CID3851485
Molecular FormulaC31H23F3N2O7
Molecular Weight592.53 g/mol
Exact Mass592.15
IUPAC NameN,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc3c(c2)OCCO3)(c2ccc(-c3cccc(C(F)(F)F)c3)o2)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C31H23F3N2O7/c32-31(33,34)19-3-1-2-18(14-19)22-8-9-27(43-22)30(29(38)35-20-4-6-23-25(15-20)41-12-10-39-23)17-28(37)36(30)21-5-7-24-26(16-21)42-13-11-40-24/h1-9,14-16H,10-13,17H2,(H,35,38)
InChIKeyVFRSDSUUFGZVMK-UHFFFAOYSA-N
XLogP5.78
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43008598
N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-pyridin-3-ylazetidine-2-carboxamide
CID 3609277
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 113198749
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 42976953
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756022
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16522746
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethyl)phenoxy]methyl]benzamide
CID 172898191
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16522770
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654966

Frequently Asked Questions

What is the IUPAC name of N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide?
The IUPAC name of N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide (CID 3851485) is N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide.
What is the SMILES notation for N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide?
The canonical SMILES for N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide is O=C1CC(C(=O)Nc2ccc3c(c2)OCCO3)(c2ccc(-c3cccc(C(F)(F)F)c3)o2)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide?
The InChIKey is VFRSDSUUFGZVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O7/c32-31(33,34)19-3-1-2-18(14-19)22-8-9-27(43-22)30(29(38)35-20-4-6-23-25(15-20)41-12-10-39-23)17-28(37)36(30)21-5-7-24-26(16-21)42-13-11-40-24/h1-9,14-16H,10-13,17H2,(H,35,38).
What are the key properties of N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide?
N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide has a molecular weight of 592.53 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]azetidine-2-carboxamide is sourced from PubChem (CID 3851485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).