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

C20H17F3N2O4 — CID 3334662

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)13-1-3-14(4-2-13)24-19(27)12-9-18(26)25(11-12)15-5-6-16-17(10-15)29-8-7-28-16/h1-6,10,12H,7-9,11H2,(H,24,27)
InChIKeyCUPWIRGLYRSFFG-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.47
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 3334662) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID3334662
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)13-1-3-14(4-2-13)24-19(27)12-9-18(26)25(11-12)15-5-6-16-17(10-15)29-8-7-28-16/h1-6,10,12H,7-9,11H2,(H,24,27)
InChIKeyCUPWIRGLYRSFFG-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791335
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 8747510
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
N-(4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077892
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 41411831
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46540196
(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 31888932

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 3334662) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is CUPWIRGLYRSFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)13-1-3-14(4-2-13)24-19(27)12-9-18(26)25(11-12)15-5-6-16-17(10-15)29-8-7-28-16/h1-6,10,12H,7-9,11H2,(H,24,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 3334662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).