(E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C24H24F3N3O2 — CID 44533535

IUPAC(E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C24H24F3N3O2/c1-23(2,14-28-21-13-20(31)18-5-3-4-6-19(18)30-21)15-29-22(32)12-9-16-7-10-17(11-8-16)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,29,32)(H2,28,30,31)/b12-9+
InChIKeyOCOLRXGDGBSPPX-FMIVXFBMSA-N
MW443.47 g/mol
LogP4.81
Rot. Bonds7

About (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 44533535) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID44533535
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name(E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(C)(CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CNc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C24H24F3N3O2/c1-23(2,14-28-21-13-20(31)18-5-3-4-6-19(18)30-21)15-29-22(32)12-9-16-7-10-17(11-8-16)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,29,32)(H2,28,30,31)/b12-9+
InChIKeyOCOLRXGDGBSPPX-FMIVXFBMSA-N
XLogP4.81
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890
2-(4-Phenylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
CID 4793207
Nsc158383
CID 292556
3-(4-(4-(4-Fluorobenzoyl)-1-piperidinyl)butyl)-2,4(1H,3H)-quinazolinedione
CID 65652
2-(4-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 4789050
2-Phenyl-2,3-dihydroquinazolin-4(1h)-one
CID 270800
5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide
CID 10556164
6-benzyl-N-(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 49862991

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 44533535) is (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)(CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CNc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OCOLRXGDGBSPPX-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-23(2,14-28-21-13-20(31)18-5-3-4-6-19(18)30-21)15-29-22(32)12-9-16-7-10-17(11-8-16)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,29,32)(H2,28,30,31)/b12-9+.
What are the key properties of (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 443.47 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2,2-dimethyl-3-[(4-oxo-1H-quinolin-2-yl)amino]propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 44533535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).