potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane

C20H23F5KN3O3 — CID 178126924

IUPACpotassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane
SMILESCC(=O)CNc1ncnc2cc(O[C-](F)F)ccc12.C[C@@H]1CCCC(OC(F)(F)F)C1.[K+]
InChIInChI=1S/C12H10F2N3O2.C8H13F3O.K/c1-7(18)5-15-11-9-3-2-8(19-12(13)14)4-10(9)16-6-17-11;1-6-3-2-4-7(5-6)12-8(9,10)11;/h2-4,6H,5H2,1H3,(H,15,16,17);6-7H,2-5H2,1H3;/q-1;;+1/t;6-,7?;/m.1./s1
InChIKeyMWLHTXXBRLIEDR-MVMAJDNYSA-N
MW487.51 g/mol
LogP2.50
Rot. Bonds6

About potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane

potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane (PubChem CID 178126924) has the molecular formula C20H23F5KN3O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane.

Molecular Properties

Compound Namepotassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane
PubChem CID178126924
Molecular FormulaC20H23F5KN3O3
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Namepotassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane
SMILESCC(=O)CNc1ncnc2cc(O[C-](F)F)ccc12.C[C@@H]1CCCC(OC(F)(F)F)C1.[K+]
InChIInChI=1S/C12H10F2N3O2.C8H13F3O.K/c1-7(18)5-15-11-9-3-2-8(19-12(13)14)4-10(9)16-6-17-11;1-6-3-2-4-7(5-6)12-8(9,10)11;/h2-4,6H,5H2,1H3,(H,15,16,17);6-7H,2-5H2,1H3;/q-1;;+1/t;6-,7?;/m.1./s1
InChIKeyMWLHTXXBRLIEDR-MVMAJDNYSA-N
XLogP2.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane?
The IUPAC name of potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane (CID 178126924) is potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane.
What is the SMILES notation for potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane?
The canonical SMILES for potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane is CC(=O)CNc1ncnc2cc(O[C-](F)F)ccc12.C[C@@H]1CCCC(OC(F)(F)F)C1.[K+].
What is the InChIKey of potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane?
The InChIKey is MWLHTXXBRLIEDR-MVMAJDNYSA-N. The full InChI is InChI=1S/C12H10F2N3O2.C8H13F3O.K/c1-7(18)5-15-11-9-3-2-8(19-12(13)14)4-10(9)16-6-17-11;1-6-3-2-4-7(5-6)12-8(9,10)11;/h2-4,6H,5H2,1H3,(H,15,16,17);6-7H,2-5H2,1H3;/q-1;;+1/t;6-,7?;/m.1./s1.
What are the key properties of potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane?
potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane has a molecular weight of 487.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane is sourced from PubChem (CID 178126924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).