3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C22H21ClF3N3O3 — CID 11993381

About 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 11993381) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 11993381
• Molecular Formula: C22H21ClF3N3O3
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.12
• IUPAC Name: 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2
• InChI: InChI=1S/C22H21ClF3N3O3/c23-18-7-6-16(12-17(18)22(24,25)26)27-19(30)28-10-8-21(9-11-28)14-29(20(31)32-21)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,30)
• InChIKey: NWWKNJNFYDCDCD-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 11993381) is 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2.

What is the InChIKey of 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is NWWKNJNFYDCDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c23-18-7-6-16(12-17(18)22(24,25)26)27-19(30)28-10-8-21(9-11-28)14-29(20(31)32-21)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,27,30).

What are the key properties of 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 11993381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).