3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

C19H18F3N3O4 — CID 17474157

IUPAC3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc(CN(C)Cn2nc(-c3ccc(F)cc3)oc2=O)ccc1OC(F)F
InChIInChI=1S/C19H18F3N3O4/c1-24(10-12-3-8-15(28-18(21)22)16(9-12)27-2)11-25-19(26)29-17(23-25)13-4-6-14(20)7-5-13/h3-9,18H,10-11H2,1-2H3
InChIKeyOQQIFPUJTXGTED-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.34
Rot. Bonds8

About 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 17474157) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID17474157
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc(CN(C)Cn2nc(-c3ccc(F)cc3)oc2=O)ccc1OC(F)F
InChIInChI=1S/C19H18F3N3O4/c1-24(10-12-3-8-15(28-18(21)22)16(9-12)27-2)11-25-19(26)29-17(23-25)13-4-6-14(20)7-5-13/h3-9,18H,10-11H2,1-2H3
InChIKeyOQQIFPUJTXGTED-UHFFFAOYSA-N
XLogP3.34
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one
CID 55735393
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18098618
3-[[2-(difluoromethoxy)phenyl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17448323
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methylacetamide
CID 9277247
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 27082474
6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione
CID 31582782
5-(4-fluorophenyl)-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,3,4-oxadiazol-2-one
CID 55464297
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 55346663
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-fluoro-N-methylpyridine-2-carboxamide
CID 84600803

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 17474157) is 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is COc1cc(CN(C)Cn2nc(-c3ccc(F)cc3)oc2=O)ccc1OC(F)F.
What is the InChIKey of 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is OQQIFPUJTXGTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-24(10-12-3-8-15(28-18(21)22)16(9-12)27-2)11-25-19(26)29-17(23-25)13-4-6-14(20)7-5-13/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 409.36 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 17474157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).