3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C20H18F3N3O5 — CID 5297000

IUPAC3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C20H18F3N3O5/c1-28-14-8-11(9-15(29-2)16(14)30-3)10-24-18(27)19-25-17(26-31-19)12-4-6-13(7-5-12)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,27)
InChIKeyITUUBPXJFRWPNV-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.71
Rot. Bonds7

About 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297000) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297000
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cc(CNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C20H18F3N3O5/c1-28-14-8-11(9-15(29-2)16(14)30-3)10-24-18(27)19-25-17(26-31-19)12-4-6-13(7-5-12)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,27)
InChIKeyITUUBPXJFRWPNV-UHFFFAOYSA-N
XLogP3.71
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 1508946
N-benzyl-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 1838117
1-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
CID 2980841
3,4,5-triethoxy-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
CID 16013508
N-methyl-1-phenyl-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine
CID 23723909
N-cyclohexyl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3159537
N-[2-[4-(azetidine-1-carbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 169410440
3,4,5-trimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6484581
N-[(3,4-Dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 83274970
5-(Methoxymethyl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 667096
3-(3,4-dimethoxyphenyl)-N-(4-fluorobenzyl)-1,2,4-oxadiazole-5-carboxamide
CID 1508624
N-(2-chlorobenzyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 1509749

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5297000) is 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1cc(CNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc(OC)c1OC.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ITUUBPXJFRWPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-28-14-8-11(9-15(29-2)16(14)30-3)10-24-18(27)19-25-17(26-31-19)12-4-6-13(7-5-12)20(21,22)23/h4-9H,10H2,1-3H3,(H,24,27).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 437.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).