2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide

C21H17F4N3O2 — CID 175583269

IUPAC2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
SMILESCC(c1cc(N)cc(C(F)(F)F)c1)c1c(C(N)=O)ccc(=O)n1-c1ccccc1F
InChIInChI=1S/C21H17F4N3O2/c1-11(12-8-13(21(23,24)25)10-14(26)9-12)19-15(20(27)30)6-7-18(29)28(19)17-5-3-2-4-16(17)22/h2-11H,26H2,1H3,(H2,27,30)
InChIKeyCKJMBFXUPCGEJW-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.83
Rot. Bonds4

About 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide

2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide (PubChem CID 175583269) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
PubChem CID175583269
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
SMILESCC(c1cc(N)cc(C(F)(F)F)c1)c1c(C(N)=O)ccc(=O)n1-c1ccccc1F
InChIInChI=1S/C21H17F4N3O2/c1-11(12-8-13(21(23,24)25)10-14(26)9-12)19-15(20(27)30)6-7-18(29)28(19)17-5-3-2-4-16(17)22/h2-11H,26H2,1H3,(H2,27,30)
InChIKeyCKJMBFXUPCGEJW-UHFFFAOYSA-N
XLogP3.83
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(5-methyltriazol-1-yl)phenyl]-6-oxopyridine-3-carboxamide
CID 175582948
2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(5-methyltriazol-1-yl)phenyl]-6-oxopyridine-3-carboxamide
CID 175582946
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 175582890
4-[1-[5-amino-2-chloro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 175583139
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473587
4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 175583137
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175847313
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide
CID 175583019
2-amino-4-fluoro-3-(trifluoromethyl)benzamide
CID 118998970
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
CID 167473500

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The IUPAC name of 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide (CID 175583269) is 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The canonical SMILES for 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide is CC(c1cc(N)cc(C(F)(F)F)c1)c1c(C(N)=O)ccc(=O)n1-c1ccccc1F.
What is the InChIKey of 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The InChIKey is CKJMBFXUPCGEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-11(12-8-13(21(23,24)25)10-14(26)9-12)19-15(20(27)30)6-7-18(29)28(19)17-5-3-2-4-16(17)22/h2-11H,26H2,1H3,(H2,27,30).
What are the key properties of 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 175583269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).