2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

C21H21F3N2O4 — CID 4800700

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)15-2-3-17(26-5-7-28-8-6-26)16(13-15)25-20(27)12-14-1-4-18-19(11-14)30-10-9-29-18/h1-4,11,13H,5-10,12H2,(H,25,27)
InChIKeyNQDDYCQAJMWOTF-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.49
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 4800700) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID4800700
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)15-2-3-17(26-5-7-28-8-6-26)16(13-15)25-20(27)12-14-1-4-18-19(11-14)30-10-9-29-18/h1-4,11,13H,5-10,12H2,(H,25,27)
InChIKeyNQDDYCQAJMWOTF-UHFFFAOYSA-N
XLogP3.49
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (CID 4800700) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NQDDYCQAJMWOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-21(23,24)15-2-3-17(26-5-7-28-8-6-26)16(13-15)25-20(27)12-14-1-4-18-19(11-14)30-10-9-29-18/h1-4,11,13H,5-10,12H2,(H,25,27).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 422.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4800700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).