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

C25H29F3N2O4 — CID 139478082

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NCCOC(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H29F3N2O4/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(31)14-24(15-20(22)32)6-9-30(10-7-24)23(33)29-8-11-34-25(26,27)28/h12-13,22H,6-11,14-15H2,1-3H3,(H,29,33)
InChIKeyFELPPSJLFSDRGQ-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.02
Rot. Bonds4

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 139478082) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID139478082
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NCCOC(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H29F3N2O4/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(31)14-24(15-20(22)32)6-9-30(10-7-24)23(33)29-8-11-34-25(26,27)28/h12-13,22H,6-11,14-15H2,1-3H3,(H,29,33)
InChIKeyFELPPSJLFSDRGQ-UHFFFAOYSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide (CID 139478082) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-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-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NCCOC(F)(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is FELPPSJLFSDRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-4-5-18-12-16(2)21(17(3)13-18)22-19(31)14-24(15-20(22)32)6-9-30(10-7-24)23(33)29-8-11-34-25(26,27)28/h12-13,22H,6-11,14-15H2,1-3H3,(H,29,33).
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 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)-8,10-dioxo-N-[2-(trifluoromethoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 139478082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).