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

C28H33F3N4O4S — CID 91091335

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

[4-(3-phenylpropyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (PubChem CID 91091335) has the molecular formula C28H33F3N4O4S and a molecular weight of 578.66 g/mol. Its IUPAC name is [4-(3-phenylpropyl)piperazin-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-(3-phenylpropyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
• PubChem CID: 91091335
• Molecular Formula: C28H33F3N4O4S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.22
• IUPAC Name: [4-(3-phenylpropyl)piperazin-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)N1CCN(CCCc2ccccc2)CC1
• InChI: InChI=1S/C28H33F3N4O4S/c29-28(30,31)23-9-4-10-24(20-23)40(37,38)35-14-11-27(12-15-35)21-25(32-39-27)26(36)34-18-16-33(17-19-34)13-5-8-22-6-2-1-3-7-22/h1-4,6-7,9-10,20-21,32H,5,8,11-19H2
• InChIKey: CDTFBYWXRAUTKC-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpropyl)piperazin-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-(3-phenylpropyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (CID 91091335) is [4-(3-phenylpropyl)piperazin-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-(3-phenylpropyl)piperazin-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-(3-phenylpropyl)piperazin-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)N1CCN(CCCc2ccccc2)CC1.

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

The InChIKey is CDTFBYWXRAUTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4S/c29-28(30,31)23-9-4-10-24(20-23)40(37,38)35-14-11-27(12-15-35)21-25(32-39-27)26(36)34-18-16-33(17-19-34)13-5-8-22-6-2-1-3-7-22/h1-4,6-7,9-10,20-21,32H,5,8,11-19H2.

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

[4-(3-phenylpropyl)piperazin-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 578.66 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-phenylpropyl)piperazin-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 91091335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).