9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide

C26H29F3N2O3 — CID 139478091

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NC4(C(F)(F)F)CC4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H29F3N2O3/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(32)14-24(15-20(22)33)8-10-31(11-9-24)23(34)30-25(6-7-25)26(27,28)29/h12-13,22H,6-11,14-15H2,1-3H3,(H,30,34)
InChIKeyDJJSTWIQOZMRDZ-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.58
Rot. Bonds2

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 139478091) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID139478091
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NC4(C(F)(F)F)CC4)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H29F3N2O3/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(32)14-24(15-20(22)33)8-10-31(11-9-24)23(34)30-25(6-7-25)26(27,28)29/h12-13,22H,6-11,14-15H2,1-3H3,(H,30,34)
InChIKeyDJJSTWIQOZMRDZ-UHFFFAOYSA-N
XLogP4.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-Difluoroacetyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425405
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425406
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425408
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425489
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(2-fluoro-2-methylpropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425490
3-(2,2-Difluoropropanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425497
9-(2,6-Dimethyl-4-prop-1-ynylphenyl)-3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139425498
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
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 139478082
N-(2,2-dimethylpropanoyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139492708
N-tert-butyl-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
CID 139492711
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

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide (CID 139478091) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NC4(C(F)(F)F)CC4)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is DJJSTWIQOZMRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(32)14-24(15-20(22)33)8-10-31(11-9-24)23(34)30-25(6-7-25)26(27,28)29/h12-13,22H,6-11,14-15H2,1-3H3,(H,30,34).
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 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)-8,10-dioxo-N-[1-(trifluoromethyl)cyclopropyl]-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 139478091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).