4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide

C22H18F3N5O3 — CID 74577397

About 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide

4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide (PubChem CID 74577397) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide
• PubChem CID: 74577397
• Molecular Formula: C22H18F3N5O3
• Molecular Weight: 457.41 g/mol
• Exact Mass: 457.14
• IUPAC Name: 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide
• SMILES: CN1CC(NC(=O)c2ccc(C#N)cc2)CC1c1nc(-c2ccc(OC(F)(F)F)cc2)no1
• InChI: InChI=1S/C22H18F3N5O3/c1-30-12-16(27-20(31)15-4-2-13(11-26)3-5-15)10-18(30)21-28-19(29-33-21)14-6-8-17(9-7-14)32-22(23,24)25/h2-9,16,18H,10,12H2,1H3,(H,27,31)
• InChIKey: SQIVDRVCJNLIIJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.41
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide (CID 74577397) is 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide is CN1CC(NC(=O)c2ccc(C#N)cc2)CC1c1nc(-c2ccc(OC(F)(F)F)cc2)no1.

What is the InChIKey of 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide?

The InChIKey is SQIVDRVCJNLIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-30-12-16(27-20(31)15-4-2-13(11-26)3-5-15)10-18(30)21-28-19(29-33-21)14-6-8-17(9-7-14)32-22(23,24)25/h2-9,16,18H,10,12H2,1H3,(H,27,31).

What are the key properties of 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide?

4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 457.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 74577397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).