4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide

C22H19ClF3N3O3 — CID 167046686

About 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide

4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 167046686) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide
• PubChem CID: 167046686
• Molecular Formula: C22H19ClF3N3O3
• Molecular Weight: 465.86 g/mol
• Exact Mass: 465.11
• IUPAC Name: 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide
• SMILES: O=C(NC1(c2nc(-c3ccc(OC(F)(F)F)cc3)no2)CCCC1)C1=CC=C(Cl)C=CC1
• InChI: InChI=1S/C22H19ClF3N3O3/c23-16-5-3-4-15(6-9-16)19(30)28-21(12-1-2-13-21)20-27-18(29-32-20)14-7-10-17(11-8-14)31-22(24,25)26/h3,5-11H,1-2,4,12-13H2,(H,28,30)
• InChIKey: UWFJNTGATSWXOU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.86
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide?

The IUPAC name of 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide (CID 167046686) is 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide.

What is the SMILES notation for 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide?

The canonical SMILES for 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide is O=C(NC1(c2nc(-c3ccc(OC(F)(F)F)cc3)no2)CCCC1)C1=CC=C(Cl)C=CC1.

What is the InChIKey of 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide?

The InChIKey is UWFJNTGATSWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c23-16-5-3-4-15(6-9-16)19(30)28-21(12-1-2-13-21)20-27-18(29-32-20)14-7-10-17(11-8-14)31-22(24,25)26/h3,5-11H,1-2,4,12-13H2,(H,28,30).

What are the key properties of 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide?

4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 465.86 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 167046686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).