(4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone

C27H30F3N3O4S — CID 90792437

About (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone

(4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (PubChem CID 90792437) has the molecular formula C27H30F3N3O4S and a molecular weight of 549.62 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
• PubChem CID: 90792437
• Molecular Formula: C27H30F3N3O4S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.19
• IUPAC Name: (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
• SMILES: O=C(C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C27H30F3N3O4S/c28-27(29,30)22-7-4-8-23(18-22)38(35,36)33-15-11-26(12-16-33)19-24(31-37-26)25(34)32-13-9-21(10-14-32)17-20-5-2-1-3-6-20/h1-8,18-19,21,31H,9-17H2
• InChIKey: CISCMHNAUUCGPU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?

The IUPAC name of (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (CID 90792437) is (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone.

What is the SMILES notation for (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?

The canonical SMILES for (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?

The InChIKey is CISCMHNAUUCGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4S/c28-27(29,30)22-7-4-8-23(18-22)38(35,36)33-15-11-26(12-16-33)19-24(31-37-26)25(34)32-13-9-21(10-14-32)17-20-5-2-1-3-6-20/h1-8,18-19,21,31H,9-17H2.

What are the key properties of (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?

(4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone has a molecular weight of 549.62 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is sourced from PubChem (CID 90792437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).