4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide

C21H24F3N5O2 — CID 89162107

IUPAC4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide
SMILESC=C(Nc1ccc(C(=O)NCCC)cc1)c1c(/C=C(\N)NCC(F)(F)F)cc[nH]c1=O
InChIInChI=1S/C21H24F3N5O2/c1-3-9-26-19(30)14-4-6-16(7-5-14)29-13(2)18-15(8-10-27-20(18)31)11-17(25)28-12-21(22,23)24/h4-8,10-11,28-29H,2-3,9,12,25H2,1H3,(H,26,30)(H,27,31)/b17-11+
InChIKeyLNJWOTKLAMPTEO-GZTJUZNOSA-N
MW435.45 g/mol
LogP3.01
Rot. Bonds9

About 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide

4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide (PubChem CID 89162107) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide.

Molecular Properties

Compound Name4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide
PubChem CID89162107
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide
SMILESC=C(Nc1ccc(C(=O)NCCC)cc1)c1c(/C=C(\N)NCC(F)(F)F)cc[nH]c1=O
InChIInChI=1S/C21H24F3N5O2/c1-3-9-26-19(30)14-4-6-16(7-5-14)29-13(2)18-15(8-10-27-20(18)31)11-17(25)28-12-21(22,23)24/h4-8,10-11,28-29H,2-3,9,12,25H2,1H3,(H,26,30)(H,27,31)/b17-11+
InChIKeyLNJWOTKLAMPTEO-GZTJUZNOSA-N
XLogP3.01
TPSA112.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[8-oxo-3-(2,2,2-trifluoroethylamino)-7H-2,7-naphthyridin-1-yl]amino]-N-propylbenzamide
CID 58094255
4-(carbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 47137889
1-N,4-N-bis[4-(propylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 17219360
N,N'-bis[4-(propylcarbamoyl)phenyl]hexanediamide
CID 17219362
4-(hexanoylamino)-N-propylbenzamide
CID 17218821
N,N'-bis[4-(propylcarbamoyl)phenyl]pentanediamide
CID 17219363
4-[(2-amino-2-methylpentanoyl)amino]-N-propylbenzamide;hydrochloride
CID 119739022
4-[[2-(4-fluoroanilino)acetyl]amino]-N-propylbenzamide
CID 54813322
4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 30822215
4-(3-methylbut-2-enoylamino)-N-propylbenzamide
CID 47312802
4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726154
N-prop-2-enyl-4-(propylcarbamoylamino)benzamide
CID 47265151

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide?
The IUPAC name of 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide (CID 89162107) is 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide.
What is the SMILES notation for 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide?
The canonical SMILES for 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide is C=C(Nc1ccc(C(=O)NCCC)cc1)c1c(/C=C(\N)NCC(F)(F)F)cc[nH]c1=O.
What is the InChIKey of 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide?
The InChIKey is LNJWOTKLAMPTEO-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-3-9-26-19(30)14-4-6-16(7-5-14)29-13(2)18-15(8-10-27-20(18)31)11-17(25)28-12-21(22,23)24/h4-8,10-11,28-29H,2-3,9,12,25H2,1H3,(H,26,30)(H,27,31)/b17-11+.
What are the key properties of 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide?
4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide has a molecular weight of 435.45 g/mol, XLogP of 3.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-2-oxo-1H-pyridin-3-yl]ethenylamino]-N-propylbenzamide is sourced from PubChem (CID 89162107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).