2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H21F3N2O4 — CID 46802147

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)30-16-6-4-15(5-7-16)25-20(27)13-26-9-1-2-17(26)14-3-8-18-19(12-14)29-11-10-28-18/h3-8,12,17H,1-2,9-11,13H2,(H,25,27)
InChIKeyXJDYNCSNHMBRBM-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.13
Rot. Bonds5

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 46802147) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID46802147
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)30-16-6-4-15(5-7-16)25-20(27)13-26-9-1-2-17(26)14-3-8-18-19(12-14)29-11-10-28-18/h3-8,12,17H,1-2,9-11,13H2,(H,25,27)
InChIKeyXJDYNCSNHMBRBM-UHFFFAOYSA-N
XLogP4.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8726657
propan-2-yl 4-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9444519
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17436920
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9452143
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9445401

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 46802147) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is XJDYNCSNHMBRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-21(23,24)30-16-6-4-15(5-7-16)25-20(27)13-26-9-1-2-17(26)14-3-8-18-19(12-14)29-11-10-28-18/h3-8,12,17H,1-2,9-11,13H2,(H,25,27).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 422.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 46802147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).