4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one

C26H24F6N4O — CID 143751171

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2=O)ccc1NCCN1CCCC1
InChIInChI=1S/C26H24F6N4O/c27-25(28,29)19-3-5-21(22(15-19)26(30,31)32)17-7-11-36(24(37)14-17)20-4-6-23(18(13-20)16-33)34-8-12-35-9-1-2-10-35/h3-7,11,13-16,33-34H,1-2,8-10,12H2/b33-16+
InChIKeyPSRLOTJSWLXTOY-MHDJOFBISA-N
MW522.49 g/mol
LogP6.05
Rot. Bonds7

About 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one

4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one (PubChem CID 143751171) has the molecular formula C26H24F6N4O and a molecular weight of 522.49 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one
PubChem CID143751171
Molecular FormulaC26H24F6N4O
Molecular Weight522.49 g/mol
Exact Mass522.19
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2=O)ccc1NCCN1CCCC1
InChIInChI=1S/C26H24F6N4O/c27-25(28,29)19-3-5-21(22(15-19)26(30,31)32)17-7-11-36(24(37)14-17)20-4-6-23(18(13-20)16-33)34-8-12-35-9-1-2-10-35/h3-7,11,13-16,33-34H,1-2,8-10,12H2/b33-16+
InChIKeyPSRLOTJSWLXTOY-MHDJOFBISA-N
XLogP6.05
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111770
(E)-3-[2-(ethylamino)-4-(trifluoromethyl)phenyl]-N-[(3-fluoro-4,5-dimethylphenyl)methyl]prop-2-enamide
CID 58111777
(E)-N-[(3-ethenyl-5-fluoro-4-methylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111786
4-(4-Fluorophenyl)-1-[3-methanimidoyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]pyridin-2-one
CID 88571025
4-[2-Fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one
CID 88571037
2-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 88874218
(E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide
CID 89153220
5-[[4-[[2,4-Bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 123663252
3-Amino-5-[5-amino-2-(2,4-difluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one
CID 134512244
3-Amino-5-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-1-methyl-4-(methyliminomethyl)pyridin-2-one
CID 134512250
2,2-difluoro-N-[(2S,3R)-2-(4-fluorophenyl)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxopyrrolidin-3-yl]propanamide;ethane;molecular hydrogen;hydrofluoride
CID 142607923
2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen
CID 142607928

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one (CID 143751171) is 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one is [H]/N=C/c1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2=O)ccc1NCCN1CCCC1.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one?
The InChIKey is PSRLOTJSWLXTOY-MHDJOFBISA-N. The full InChI is InChI=1S/C26H24F6N4O/c27-25(28,29)19-3-5-21(22(15-19)26(30,31)32)17-7-11-36(24(37)14-17)20-4-6-23(18(13-20)16-33)34-8-12-35-9-1-2-10-35/h3-7,11,13-16,33-34H,1-2,8-10,12H2/b33-16+.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one?
4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one has a molecular weight of 522.49 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]pyridin-2-one is sourced from PubChem (CID 143751171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).