9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione

C24H24F3NO4 — CID 154680003

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)C(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H24F3NO4/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(29)12-23(13-18(20)30)6-8-28(9-7-23)22(32)21(31)24(25,26)27/h10-11,20H,6-9,12-13H2,1-3H3
InChIKeyDAWKWSGRZXRRLV-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.43
Rot. Bonds2

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 154680003) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID154680003
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)C(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C24H24F3NO4/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(29)12-23(13-18(20)30)6-8-28(9-7-23)22(32)21(31)24(25,26)27/h10-11,20H,6-9,12-13H2,1-3H3
InChIKeyDAWKWSGRZXRRLV-UHFFFAOYSA-N
XLogP3.43
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 154680003) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)C(F)(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is DAWKWSGRZXRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-4-5-16-10-14(2)19(15(3)11-16)20-17(29)12-23(13-18(20)30)6-8-28(9-7-23)22(32)21(31)24(25,26)27/h10-11,20H,6-9,12-13H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 447.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-oxopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 154680003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).