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

C21H17F4N3O2 — CID 175582890

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O2/c1-12(14-8-15(21(23,24)25)10-16(26)9-14)27-20(30)13-6-7-19(29)28(11-13)18-5-3-2-4-17(18)22/h2-12H,26H2,1H3,(H,27,30)
InChIKeyPXCRJJXBQYNMRT-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.07
Rot. Bonds4

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

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide (PubChem CID 175582890) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
PubChem CID175582890
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O2/c1-12(14-8-15(21(23,24)25)10-16(26)9-14)27-20(30)13-6-7-19(29)28(11-13)18-5-3-2-4-17(18)22/h2-12H,26H2,1H3,(H,27,30)
InChIKeyPXCRJJXBQYNMRT-UHFFFAOYSA-N
XLogP4.07
TPSA77.12 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 ≤ 54.07
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

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175847313
tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate
CID 167473594
2-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 175583269
1-(2-fluorophenyl)-N-[(1R)-1-[3-[4-(methylaminomethyl)thiophen-2-yl]phenyl]ethyl]-6-oxopyridine-3-carboxamide
CID 167473621
1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide
CID 175582854
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide
CID 175583019
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
CID 167473500
2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 42955470
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473587
3-fluoro-N-(1-naphthalen-2-ylethyl)-5-(trifluoromethyl)benzamide
CID 70693309
4-amino-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 55251408
3-amino-4-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 39359588

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide (CID 175582890) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide is CC(NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
The InChIKey is PXCRJJXBQYNMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-12(14-8-15(21(23,24)25)10-16(26)9-14)27-20(30)13-6-7-19(29)28(11-13)18-5-3-2-4-17(18)22/h2-12H,26H2,1H3,(H,27,30).
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide?
N-[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 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 175582890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).