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

C21H26F3N3O3 — CID 155768270

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
SMILESCC(C)(C)CC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1
InChIInChI=1S/C21H26F3N3O3/c1-20(2,3)11-17(28)27(13-16-5-4-10-29-16)12-14-6-8-15(9-7-14)18-25-19(30-26-18)21(22,23)24/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyBZFDYBQBVDAQNT-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.70
Rot. Bonds6

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

3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide (PubChem CID 155768270) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
PubChem CID155768270
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
SMILESCC(C)(C)CC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1
InChIInChI=1S/C21H26F3N3O3/c1-20(2,3)11-17(28)27(13-16-5-4-10-29-16)12-14-6-8-15(9-7-14)18-25-19(30-26-18)21(22,23)24/h6-9,16H,4-5,10-13H2,1-3H3
InChIKeyBZFDYBQBVDAQNT-UHFFFAOYSA-N
XLogP4.70
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide (CID 155768270) is 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide is CC(C)(C)CC(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC1CCCO1.
What is the InChIKey of 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?
The InChIKey is BZFDYBQBVDAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-20(2,3)11-17(28)27(13-16-5-4-10-29-16)12-14-6-8-15(9-7-14)18-25-19(30-26-18)21(22,23)24/h6-9,16H,4-5,10-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?
3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide has a molecular weight of 425.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(oxolan-2-ylmethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 155768270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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