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

C25H28F3NO3 — CID 159521000

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CCC(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H28F3NO3/c1-4-5-18-12-16(2)22(17(3)13-18)23-19(30)14-24(15-20(23)31)8-10-29(11-9-24)21(32)6-7-25(26,27)28/h12-13,23H,6-11,14-15H2,1-3H3
InChIKeyMBUHATQOJIRYTD-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.64
Rot. Bonds3

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 159521000) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID159521000
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CCC(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H28F3NO3/c1-4-5-18-12-16(2)22(17(3)13-18)23-19(30)14-24(15-20(23)31)8-10-29(11-9-24)21(32)6-7-25(26,27)28/h12-13,23H,6-11,14-15H2,1-3H3
InChIKeyMBUHATQOJIRYTD-UHFFFAOYSA-N
XLogP4.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 159521000) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)CCC(F)(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is MBUHATQOJIRYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-4-5-18-12-16(2)22(17(3)13-18)23-19(30)14-24(15-20(23)31)8-10-29(11-9-24)21(32)6-7-25(26,27)28/h12-13,23H,6-11,14-15H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 447.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(4,4,4-trifluorobutanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 159521000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).