N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide

C17H17F3N4O4 — CID 137366662

IUPACN'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide
SMILESNC(=O)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1
InChIInChI=1S/C17H17F3N4O4/c18-17(19,20)16-22-14(23-28-16)11-5-3-10(4-6-11)8-24(15(26)13(21)25)9-12-2-1-7-27-12/h3-6,12H,1-2,7-9H2,(H2,21,25)
InChIKeyLDVMJCAQDHCATE-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.75
Rot. Bonds5

About N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide

N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide (PubChem CID 137366662) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide
PubChem CID137366662
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC NameN'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide
SMILESNC(=O)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1
InChIInChI=1S/C17H17F3N4O4/c18-17(19,20)16-22-14(23-28-16)11-5-3-10(4-6-11)8-24(15(26)13(21)25)9-12-2-1-7-27-12/h3-6,12H,1-2,7-9H2,(H2,21,25)
InChIKeyLDVMJCAQDHCATE-UHFFFAOYSA-N
XLogP1.75
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 155768841
3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768270
N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]thietane-3-carboxamide
CID 155768924
N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]but-2-enamide
CID 155768360
N-ethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopentanecarboxamide
CID 155768428
N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 155768651
1-cyclobutyl-3-ethyl-1-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521164
N-(oxetan-3-yl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxolane-2-carboxamide
CID 155768574
N-(cyclopropylmethyl)-1-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768353
N-(cyclopropylmethyl)-3,3-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768422
N-(cyclopropylmethyl)-2-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768546
N-cyclopropyl-2,2-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768332

Frequently Asked Questions

What is the IUPAC name of N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide?
The IUPAC name of N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide (CID 137366662) is N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide.
What is the SMILES notation for N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide?
The canonical SMILES for N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide is NC(=O)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1.
What is the InChIKey of N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide?
The InChIKey is LDVMJCAQDHCATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c18-17(19,20)16-22-14(23-28-16)11-5-3-10(4-6-11)8-24(15(26)13(21)25)9-12-2-1-7-27-12/h3-6,12H,1-2,7-9H2,(H2,21,25).
What are the key properties of N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide?
N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide has a molecular weight of 398.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxolan-2-ylmethyl)-N'-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxamide is sourced from PubChem (CID 137366662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).