4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

C20H25F3N2O2 — CID 76684779

IUPAC4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESCC(C)c1ccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C20H25F3N2O2/c1-14(2)15-3-5-16(6-4-15)17-13-19(27-24-17)9-11-25(12-10-19)18(26)7-8-20(21,22)23/h3-6,14H,7-13H2,1-2H3
InChIKeyAEVSNCDYUQWRIR-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.64
Rot. Bonds4

About 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (PubChem CID 76684779) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
PubChem CID76684779
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESCC(C)c1ccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C20H25F3N2O2/c1-14(2)15-3-5-16(6-4-15)17-13-19(27-24-17)9-11-25(12-10-19)18(26)7-8-20(21,22)23/h3-6,14H,7-13H2,1-2H3
InChIKeyAEVSNCDYUQWRIR-UHFFFAOYSA-N
XLogP4.64
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (CID 76684779) is 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is CC(C)c1ccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The InChIKey is AEVSNCDYUQWRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-14(2)15-3-5-16(6-4-15)17-13-19(27-24-17)9-11-25(12-10-19)18(26)7-8-20(21,22)23/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one has a molecular weight of 382.43 g/mol, XLogP of 4.64, 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-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is sourced from PubChem (CID 76684779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).