N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C19H13F4N3O5 — CID 55765577

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NCc1ccc(F)cc1C(F)(F)F)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H13F4N3O5/c1-9(16(27)24-8-10-5-6-11(20)7-13(10)19(21,22)23)25-17(28)12-3-2-4-14(26(30)31)15(12)18(25)29/h2-7,9H,8H2,1H3,(H,24,27)
InChIKeySOLOUARJLHLIJC-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.05
Rot. Bonds5

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55765577) has the molecular formula C19H13F4N3O5 and a molecular weight of 439.32 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55765577
Molecular FormulaC19H13F4N3O5
Molecular Weight439.32 g/mol
Exact Mass439.08
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NCc1ccc(F)cc1C(F)(F)F)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H13F4N3O5/c1-9(16(27)24-8-10-5-6-11(20)7-13(10)19(21,22)23)25-17(28)12-3-2-4-14(26(30)31)15(12)18(25)29/h2-7,9H,8H2,1H3,(H,24,27)
InChIKeySOLOUARJLHLIJC-UHFFFAOYSA-N
XLogP3.05
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55391324
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119706350
N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 55664528
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 8003176
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55765577) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)NCc1ccc(F)cc1C(F)(F)F)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is SOLOUARJLHLIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O5/c1-9(16(27)24-8-10-5-6-11(20)7-13(10)19(21,22)23)25-17(28)12-3-2-4-14(26(30)31)15(12)18(25)29/h2-7,9H,8H2,1H3,(H,24,27).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 439.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55765577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).