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

C25H28F3NO3 — CID 139425503

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)C(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H28F3NO3/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(30)13-24(14-20(22)31)7-9-29(10-8-24)23(32)17(4)25(26,27)28/h11-12,17,22H,7-10,13-14H2,1-4H3
InChIKeyYLLNWHDCCNZHOR-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.50
Rot. Bonds2

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139425503) 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-(3,3,3-trifluoro-2-methylpropanoyl)-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-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139425503
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)C(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H28F3NO3/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(30)13-24(14-20(22)31)7-9-29(10-8-24)23(32)17(4)25(26,27)28/h11-12,17,22H,7-10,13-14H2,1-4H3
InChIKeyYLLNWHDCCNZHOR-UHFFFAOYSA-N
XLogP4.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.50
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-(3,3,3-trifluoro-2-methylpropanoyl)-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-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139425503) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-methylpropanoyl)-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-methylpropanoyl)-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-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)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-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is YLLNWHDCCNZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-5-6-18-11-15(2)21(16(3)12-18)22-19(30)13-24(14-20(22)31)7-9-29(10-8-24)23(32)17(4)25(26,27)28/h11-12,17,22H,7-10,13-14H2,1-4H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 447.50 g/mol, XLogP of 4.50, 2 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-(3,3,3-trifluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139425503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).