4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide

C20H19F3N4O4 — CID 71855842

IUPAC4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide
SMILESCOc1cc(/C(N)=N/OC(C)c2nc(Cc3ccc(F)cc3)no2)ccc1OC(F)F
InChIInChI=1S/C20H19F3N4O4/c1-11(19-25-17(26-31-19)9-12-3-6-14(21)7-4-12)30-27-18(24)13-5-8-15(29-20(22)23)16(10-13)28-2/h3-8,10-11,20H,9H2,1-2H3,(H2,24,27)
InChIKeyPVBJODPKGGHCRF-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.81
Rot. Bonds9

About 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide

4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide (PubChem CID 71855842) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide
PubChem CID71855842
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide
SMILESCOc1cc(/C(N)=N/OC(C)c2nc(Cc3ccc(F)cc3)no2)ccc1OC(F)F
InChIInChI=1S/C20H19F3N4O4/c1-11(19-25-17(26-31-19)9-12-3-6-14(21)7-4-12)30-27-18(24)13-5-8-15(29-20(22)23)16(10-13)28-2/h3-8,10-11,20H,9H2,1-2H3,(H2,24,27)
InChIKeyPVBJODPKGGHCRF-UHFFFAOYSA-N
XLogP3.81
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
3-(3,4-dimethoxyphenyl)-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917207
4-(difluoromethoxy)-N'-[(2-fluorophenyl)methoxy]-3-methoxybenzenecarboximidamide
CID 95568429
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915242
4-(difluoromethoxy)-3-methoxy-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
CID 134051463
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346122
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222625
4-(difluoromethoxy)-N'-[(5-fluoroquinolin-8-yl)methoxy]-3-methoxybenzenecarboximidamide
CID 76868595
4-(difluoromethoxy)-N'-[(5-fluoroquinolin-8-yl)methoxy]-3-methoxybenzenecarboximidamide
CID 60561738
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 55546414
2-[(Z)-[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxy-N-[(2-chlorophenyl)methyl]propanamide
CID 55435746

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide?
The IUPAC name of 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide (CID 71855842) is 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide?
The canonical SMILES for 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide is COc1cc(/C(N)=N/OC(C)c2nc(Cc3ccc(F)cc3)no2)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide?
The InChIKey is PVBJODPKGGHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-11(19-25-17(26-31-19)9-12-3-6-14(21)7-4-12)30-27-18(24)13-5-8-15(29-20(22)23)16(10-13)28-2/h3-8,10-11,20H,9H2,1-2H3,(H2,24,27).
What are the key properties of 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide?
4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide has a molecular weight of 436.39 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N'-[1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethoxy]-3-methoxybenzenecarboximidamide is sourced from PubChem (CID 71855842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).