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

C28H33F3N4O5S — CID 91259569

IUPAC[4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H33F3N4O5S/c29-28(30,31)39-23-8-10-24(11-9-23)41(37,38)35-15-12-27(13-16-35)21-25(32-40-27)26(36)34-19-17-33(18-20-34)14-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-11,21,32H,4,7,12-20H2
InChIKeyPFUSPJBOFJVRDJ-UHFFFAOYSA-N
MW594.66 g/mol
LogP3.30
Rot. Bonds8

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

[4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (PubChem CID 91259569) has the molecular formula C28H33F3N4O5S and a molecular weight of 594.66 g/mol. Its IUPAC name is [4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
PubChem CID91259569
Molecular FormulaC28H33F3N4O5S
Molecular Weight594.66 g/mol
Exact Mass594.21
IUPAC Name[4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H33F3N4O5S/c29-28(30,31)39-23-8-10-24(11-9-23)41(37,38)35-15-12-27(13-16-35)21-25(32-40-27)26(36)34-19-17-33(18-20-34)14-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-11,21,32H,4,7,12-20H2
InChIKeyPFUSPJBOFJVRDJ-UHFFFAOYSA-N
XLogP3.30
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (CID 91259569) is [4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of [4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
The InChIKey is PFUSPJBOFJVRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O5S/c29-28(30,31)39-23-8-10-24(11-9-23)41(37,38)35-15-12-27(13-16-35)21-25(32-40-27)26(36)34-19-17-33(18-20-34)14-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-11,21,32H,4,7,12-20H2.
What are the key properties of [4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
[4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone has a molecular weight of 594.66 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is sourced from PubChem (CID 91259569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).