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

C20H22F6N2O2S — CID 3865069

IUPAC4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C20H22F6N2O2S/c21-19(22,23)15(20(24,25)26)11-17(30)28-9-6-18(13-28)4-7-27(8-5-18)16(29)2-1-14-3-10-31-12-14/h1-3,10,12,15H,4-9,11,13H2
InChIKeyGCJUGUVXUBJLOC-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.73
Rot. Bonds4

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

4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one (PubChem CID 3865069) has the molecular formula C20H22F6N2O2S and a molecular weight of 468.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one
PubChem CID3865069
Molecular FormulaC20H22F6N2O2S
Molecular Weight468.46 g/mol
Exact Mass468.13
IUPAC Name4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C20H22F6N2O2S/c21-19(22,23)15(20(24,25)26)11-17(30)28-9-6-18(13-28)4-7-27(8-5-18)16(29)2-1-14-3-10-31-12-14/h1-3,10,12,15H,4-9,11,13H2
InChIKeyGCJUGUVXUBJLOC-UHFFFAOYSA-N
XLogP4.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one (CID 3865069) is 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one is O=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one?
The InChIKey is GCJUGUVXUBJLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N2O2S/c21-19(22,23)15(20(24,25)26)11-17(30)28-9-6-18(13-28)4-7-27(8-5-18)16(29)2-1-14-3-10-31-12-14/h1-3,10,12,15H,4-9,11,13H2.
What are the key properties of 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one?
4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one has a molecular weight of 468.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one is sourced from PubChem (CID 3865069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).