N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C22H19F2N3O4 — CID 119037365

IUPACN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccc(-c2noc(C(F)F)n2)cc1
InChIInChI=1S/C22H19F2N3O4/c23-19(24)22-26-20(27-31-22)13-3-5-14(6-4-13)21(28)25-18(12-1-2-12)15-7-8-16-17(11-15)30-10-9-29-16/h3-8,11-12,18-19H,1-2,9-10H2,(H,25,28)
InChIKeyLRBPTSAKHABTNQ-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.33
Rot. Bonds6

About N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 119037365) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID119037365
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC NameN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccc(-c2noc(C(F)F)n2)cc1
InChIInChI=1S/C22H19F2N3O4/c23-19(24)22-26-20(27-31-22)13-3-5-14(6-4-13)21(28)25-18(12-1-2-12)15-7-8-16-17(11-15)30-10-9-29-16/h3-8,11-12,18-19H,1-2,9-10H2,(H,25,28)
InChIKeyLRBPTSAKHABTNQ-UHFFFAOYSA-N
XLogP4.33
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182242
4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
CID 55921711
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 60549295
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 52507006
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(morpholin-4-ylmethyl)benzamide
CID 56553400
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
(4R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 97079177
4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 167838886
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide
CID 97001078

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 119037365) is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccc(-c2noc(C(F)F)n2)cc1.
What is the InChIKey of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is LRBPTSAKHABTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c23-19(24)22-26-20(27-31-22)13-3-5-14(6-4-13)21(28)25-18(12-1-2-12)15-7-8-16-17(11-15)30-10-9-29-16/h3-8,11-12,18-19H,1-2,9-10H2,(H,25,28).
What are the key properties of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 427.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 119037365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).