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

C22H24F3N3O4 — CID 17424559

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C22H24F3N3O4/c1-14(26-16-3-5-19-20(13-16)32-11-10-31-19)21(29)27-17-12-15(22(23,24)25)2-4-18(17)28-6-8-30-9-7-28/h2-5,12-14,26H,6-11H2,1H3,(H,27,29)
InChIKeyNKOCLEYRQBXVHT-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.75
Rot. Bonds5

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 17424559) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
PubChem CID17424559
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C22H24F3N3O4/c1-14(26-16-3-5-19-20(13-16)32-11-10-31-19)21(29)27-17-12-15(22(23,24)25)2-4-18(17)28-6-8-30-9-7-28/h2-5,12-14,26H,6-11H2,1H3,(H,27,29)
InChIKeyNKOCLEYRQBXVHT-UHFFFAOYSA-N
XLogP3.75
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide (CID 17424559) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide is CC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NKOCLEYRQBXVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-14(26-16-3-5-19-20(13-16)32-11-10-31-19)21(29)27-17-12-15(22(23,24)25)2-4-18(17)28-6-8-30-9-7-28/h2-5,12-14,26H,6-11H2,1H3,(H,27,29).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 451.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 17424559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).