4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one

C21H23F7N2O2S — CID 3871834

IUPAC4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C21H23F7N2O2S/c22-19(20(23,24)25,21(26,27)28)5-3-17(32)30-11-8-18(14-30)6-9-29(10-7-18)16(31)2-1-15-4-12-33-13-15/h1-2,4,12-13H,3,5-11,14H2
InChIKeyOAUOESOEQBFEIM-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.22
Rot. Bonds5

About 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one

4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one (PubChem CID 3871834) has the molecular formula C21H23F7N2O2S and a molecular weight of 500.48 g/mol. Its IUPAC name is 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Name4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one
PubChem CID3871834
Molecular FormulaC21H23F7N2O2S
Molecular Weight500.48 g/mol
Exact Mass500.14
IUPAC Name4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C21H23F7N2O2S/c22-19(20(23,24)25,21(26,27)28)5-3-17(32)30-11-8-18(14-30)6-9-29(10-7-18)16(31)2-1-15-4-12-33-13-15/h1-2,4,12-13H,3,5-11,14H2
InChIKeyOAUOESOEQBFEIM-UHFFFAOYSA-N
XLogP5.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one?
The IUPAC name of 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one (CID 3871834) is 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one?
The canonical SMILES for 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one is O=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one?
The InChIKey is OAUOESOEQBFEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F7N2O2S/c22-19(20(23,24)25,21(26,27)28)5-3-17(32)30-11-8-18(14-30)6-9-29(10-7-18)16(31)2-1-15-4-12-33-13-15/h1-2,4,12-13H,3,5-11,14H2.
What are the key properties of 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one?
4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one has a molecular weight of 500.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,5-tetrafluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 3871834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).