6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C23H19F3N4O2 — CID 134809296

About 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134809296) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
• PubChem CID: 134809296
• Molecular Formula: C23H19F3N4O2
• Molecular Weight: 440.43 g/mol
• Exact Mass: 440.15
• IUPAC Name: 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
• SMILES: N#Cc1ccc(CN2CCc3nc(C(=O)Nc4cccc(C(F)(F)F)c4)oc3CC2)cc1
• InChI: InChI=1S/C23H19F3N4O2/c24-23(25,26)17-2-1-3-18(12-17)28-21(31)22-29-19-8-10-30(11-9-20(19)32-22)14-16-6-4-15(13-27)5-7-16/h1-7,12H,8-11,14H2,(H,28,31)
• InChIKey: VUBOKHGKBGGDBC-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 82.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.43
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?

The IUPAC name of 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134809296) is 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

What is the SMILES notation for 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?

The canonical SMILES for 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is N#Cc1ccc(CN2CCc3nc(C(=O)Nc4cccc(C(F)(F)F)c4)oc3CC2)cc1.

What is the InChIKey of 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?

The InChIKey is VUBOKHGKBGGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-23(25,26)17-2-1-3-18(12-17)28-21(31)22-29-19-8-10-30(11-9-20(19)32-22)14-16-6-4-15(13-27)5-7-16/h1-7,12H,8-11,14H2,(H,28,31).

What are the key properties of 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?

6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-cyanophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134809296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).