N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide

C26H23F3N2O4 — CID 45128901

IUPACN-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
SMILESO=C(NCC1CCCO1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)19-9-4-8-18(14-19)23-12-11-20(35-23)15-22(25(33)30-16-21-10-5-13-34-21)31-24(32)17-6-2-1-3-7-17/h1-4,6-9,11-12,14-15,21H,5,10,13,16H2,(H,30,33)(H,31,32)/b22-15-
InChIKeyXDVVAYFUIZLOJN-JCMHNJIXSA-N
MW484.47 g/mol
LogP5.03
Rot. Bonds7

About N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide (PubChem CID 45128901) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
PubChem CID45128901
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC NameN-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
SMILESO=C(NCC1CCCO1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)19-9-4-8-18(14-19)23-12-11-20(35-23)15-22(25(33)30-16-21-10-5-13-34-21)31-24(32)17-6-2-1-3-7-17/h1-4,6-9,11-12,14-15,21H,5,10,13,16H2,(H,30,33)(H,31,32)/b22-15-
InChIKeyXDVVAYFUIZLOJN-JCMHNJIXSA-N
XLogP5.03
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292556
N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2873599
4-methyl-N-[(E)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 92923703
3-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 7270395
N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
CID 3789373
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
4-chloro-N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide
CID 3522232
N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 19057688
N-[(Z)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 124657322
1-(oxolan-2-yl)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]methanamine;hydrochloride
CID 17151637
4-methoxy-N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
CID 3118593
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674857

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide (CID 45128901) is N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide is O=C(NCC1CCCO1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide?
The InChIKey is XDVVAYFUIZLOJN-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c27-26(28,29)19-9-4-8-18(14-19)23-12-11-20(35-23)15-22(25(33)30-16-21-10-5-13-34-21)31-24(32)17-6-2-1-3-7-17/h1-4,6-9,11-12,14-15,21H,5,10,13,16H2,(H,30,33)(H,31,32)/b22-15-.
What are the key properties of N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide has a molecular weight of 484.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 45128901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).