5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one

C17H20F3N3O2 — CID 126572486

IUPAC5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc(N)c(NCCOCC(F)(F)F)c2)cn(C)c1=O
InChIInChI=1S/C17H20F3N3O2/c1-11-7-13(9-23(2)16(11)24)12-3-4-14(21)15(8-12)22-5-6-25-10-17(18,19)20/h3-4,7-9,22H,5-6,10,21H2,1-2H3
InChIKeyWXAKFDPGXRUIKH-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.93
Rot. Bonds6

About 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one

5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one (PubChem CID 126572486) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one
PubChem CID126572486
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc(N)c(NCCOCC(F)(F)F)c2)cn(C)c1=O
InChIInChI=1S/C17H20F3N3O2/c1-11-7-13(9-23(2)16(11)24)12-3-4-14(21)15(8-12)22-5-6-25-10-17(18,19)20/h3-4,7-9,22H,5-6,10,21H2,1-2H3
InChIKeyWXAKFDPGXRUIKH-UHFFFAOYSA-N
XLogP2.93
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane
CID 145256342
N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane
CID 145256321
5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one
CID 126582765
5-(3,4-diaminophenyl)-1,3-dimethylpyridin-2-one
CID 126582767
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
CID 115554980
2,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962118
5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
CID 134247830
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide
CID 63827628
5-[4-hydrazinyl-3-(1-methoxypropan-2-ylamino)phenyl]-1,3-dimethylpyridin-2-one
CID 126582851
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione
CID 61492358
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one (CID 126572486) is 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2ccc(N)c(NCCOCC(F)(F)F)c2)cn(C)c1=O.
What is the InChIKey of 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is WXAKFDPGXRUIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-11-7-13(9-23(2)16(11)24)12-3-4-14(21)15(8-12)22-5-6-25-10-17(18,19)20/h3-4,7-9,22H,5-6,10,21H2,1-2H3.
What are the key properties of 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one?
5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 355.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 126572486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).