3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C24H34F3N3O4S — CID 134534892

IUPAC3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)CCC(F)(F)F)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C24H34F3N3O4S/c1-19-2-4-20(5-3-19)29-15-13-28(14-16-29)10-6-21-18-23(22(31)34-21)7-11-30(12-8-23)35(32,33)17-9-24(25,26)27/h2-5,21H,6-18H2,1H3
InChIKeyPPYWCSCCCMLOJK-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.19
Rot. Bonds7

About 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 134534892) has the molecular formula C24H34F3N3O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID134534892
Molecular FormulaC24H34F3N3O4S
Molecular Weight517.61 g/mol
Exact Mass517.22
IUPAC Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)CCC(F)(F)F)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C24H34F3N3O4S/c1-19-2-4-20(5-3-19)29-15-13-28(14-16-29)10-6-21-18-23(22(31)34-21)7-11-30(12-8-23)35(32,33)17-9-24(25,26)27/h2-5,21H,6-18H2,1H3
InChIKeyPPYWCSCCCMLOJK-UHFFFAOYSA-N
XLogP3.19
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 134534892) is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CCC3CC4(CCN(S(=O)(=O)CCC(F)(F)F)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is PPYWCSCCCMLOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N3O4S/c1-19-2-4-20(5-3-19)29-15-13-28(14-16-29)10-6-21-18-23(22(31)34-21)7-11-30(12-8-23)35(32,33)17-9-24(25,26)27/h2-5,21H,6-18H2,1H3.
What are the key properties of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 517.61 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 134534892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).