4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide

C22H26F3N5O3 — CID 53311737

IUPAC4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide
SMILESCN(C)CCC(CNC(=O)CCCc1noc(C(F)F)n1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H26F3N5O3/c1-30(2)11-10-15(17-13-32-21(27-17)14-6-8-16(23)9-7-14)12-26-19(31)5-3-4-18-28-22(20(24)25)33-29-18/h6-9,13,15,20H,3-5,10-12H2,1-2H3,(H,26,31)
InChIKeyROVMRWULRTULBY-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.98
Rot. Bonds12

About 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide

4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide (PubChem CID 53311737) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide
PubChem CID53311737
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide
SMILESCN(C)CCC(CNC(=O)CCCc1noc(C(F)F)n1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H26F3N5O3/c1-30(2)11-10-15(17-13-32-21(27-17)14-6-8-16(23)9-7-14)12-26-19(31)5-3-4-18-28-22(20(24)25)33-29-18/h6-9,13,15,20H,3-5,10-12H2,1-2H3,(H,26,31)
InChIKeyROVMRWULRTULBY-UHFFFAOYSA-N
XLogP3.98
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide?
The IUPAC name of 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide (CID 53311737) is 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide.
What is the SMILES notation for 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide?
The canonical SMILES for 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide is CN(C)CCC(CNC(=O)CCCc1noc(C(F)F)n1)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide?
The InChIKey is ROVMRWULRTULBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-30(2)11-10-15(17-13-32-21(27-17)14-6-8-16(23)9-7-14)12-26-19(31)5-3-4-18-28-22(20(24)25)33-29-18/h6-9,13,15,20H,3-5,10-12H2,1-2H3,(H,26,31).
What are the key properties of 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide?
4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide has a molecular weight of 465.48 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(dimethylamino)-2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]butyl]butanamide is sourced from PubChem (CID 53311737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).