2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide

C23H18F3N3O2 — CID 162529115

IUPAC2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4ccc(N)c(C(F)(F)F)c4)cc23)C1=O)C(N)=O
InChIInChI=1S/C23H18F3N3O2/c1-12(21(28)30)10-29-11-18-16(22(29)31)6-4-13-2-3-14(8-17(13)18)15-5-7-20(27)19(9-15)23(24,25)26/h2-9H,1,10-11,27H2,(H2,28,30)
InChIKeyMAZCEUXEFQHWRU-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.11
Rot. Bonds4

About 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide

2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide (PubChem CID 162529115) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
PubChem CID162529115
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4ccc(N)c(C(F)(F)F)c4)cc23)C1=O)C(N)=O
InChIInChI=1S/C23H18F3N3O2/c1-12(21(28)30)10-29-11-18-16(22(29)31)6-4-13-2-3-14(8-17(13)18)15-5-7-20(27)19(9-15)23(24,25)26/h2-9H,1,10-11,27H2,(H2,28,30)
InChIKeyMAZCEUXEFQHWRU-UHFFFAOYSA-N
XLogP4.11
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Dimethylaminonaphthalen-1-ylmethylene)-1,3-dihydroindol-2-one
CID 24906291
3-(4-Dimethylamino-naphthalen-1-ylmethylene)-1,3-dihydro-indol-2-one
CID 9839842
1-(Naphthalen-2-ylmethyl)-2,3-dioxoindole-5-carboxamide
CID 515964
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 5329904
2-Naphthalen-1-ylmethyl-1,2-dihydro-indazol-3-one
CID 14898710
2-Naphthalen-2-ylmethyl-1,2-dihydro-indazol-3-one
CID 14898720
2-amino-N-[2-[[(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 25022597
4-(4-fluorophenyl)-N-[6-(pyrrolidin-1-ylmethyl)naphthalen-2-yl]benzamide
CID 70696356
N-[4-[4-(2-oxo-1,3-dihydroindol-4-yl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
CID 127027079
2-(2-oxobenzo[cd]indol-1(2H)-yl)-N-phenylacetamide
CID 951909

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide (CID 162529115) is 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide is C=C(CN1Cc2c(ccc3ccc(-c4ccc(N)c(C(F)(F)F)c4)cc23)C1=O)C(N)=O.
What is the InChIKey of 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
The InChIKey is MAZCEUXEFQHWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-12(21(28)30)10-29-11-18-16(22(29)31)6-4-13-2-3-14(8-17(13)18)15-5-7-20(27)19(9-15)23(24,25)26/h2-9H,1,10-11,27H2,(H2,28,30).
What are the key properties of 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide?
2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide has a molecular weight of 425.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 162529115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).