3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one

C22H35F3N3O3+ — CID 158080478

IUPAC3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[H+]
InChIInChI=1S/2C8H15NO.C6H4F3NO/c2*1-6(2)4-7(3)5-8(9)10;7-6(8,9)4-1-2-10-5(11)3-4/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);1-3H,(H,10,11)/p+1
InChIKeyFMWWMPDLZBHFAB-UHFFFAOYSA-O
MW446.53 g/mol
LogP4.43
Rot. Bonds6

About 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one

3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 158080478) has the molecular formula C22H35F3N3O3+ and a molecular weight of 446.53 g/mol. Its IUPAC name is 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID158080478
Molecular FormulaC22H35F3N3O3+
Molecular Weight446.53 g/mol
Exact Mass446.26
IUPAC Name3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[H+]
InChIInChI=1S/2C8H15NO.C6H4F3NO/c2*1-6(2)4-7(3)5-8(9)10;7-6(8,9)4-1-2-10-5(11)3-4/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);1-3H,(H,10,11)/p+1
InChIKeyFMWWMPDLZBHFAB-UHFFFAOYSA-O
XLogP4.43
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one (CID 158080478) is 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one is CC(=CC(C)C)CC(N)=O.CC(=CC(N)=O)CC(C)C.O=c1cc(C(F)(F)F)cc[nH]1.[H+].
What is the InChIKey of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is FMWWMPDLZBHFAB-UHFFFAOYSA-O. The full InChI is InChI=1S/2C8H15NO.C6H4F3NO/c2*1-6(2)4-7(3)5-8(9)10;7-6(8,9)4-1-2-10-5(11)3-4/h5-6H,4H2,1-3H3,(H2,9,10);4,6H,5H2,1-3H3,(H2,9,10);1-3H,(H,10,11)/p+1.
What are the key properties of 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one?
3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 446.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhex-2-enamide;3,5-dimethylhex-3-enamide;hydron;4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 158080478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).