N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C21H18FN3O5 — CID 55391324

IUPACN-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)N(Cc1ccccc1F)C1CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H18FN3O5/c1-12(19(26)23(14-9-10-14)11-13-5-2-3-7-16(13)22)24-20(27)15-6-4-8-17(25(29)30)18(15)21(24)28/h2-8,12,14H,9-11H2,1H3
InChIKeyLKGQFZLWRMSPJQ-UHFFFAOYSA-N
MW411.39 g/mol
LogP2.91
Rot. Bonds6

About N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55391324) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55391324
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC NameN-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)N(Cc1ccccc1F)C1CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H18FN3O5/c1-12(19(26)23(14-9-10-14)11-13-5-2-3-7-16(13)22)24-20(27)15-6-4-8-17(25(29)30)18(15)21(24)28/h2-8,12,14H,9-11H2,1H3
InChIKeyLKGQFZLWRMSPJQ-UHFFFAOYSA-N
XLogP2.91
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
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
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 25473450
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55765577
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 26536679
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900265
2-(aminomethyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methylbutanamide
CID 65229877
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55391324) is N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)N(Cc1ccccc1F)C1CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is LKGQFZLWRMSPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-12(19(26)23(14-9-10-14)11-13-5-2-3-7-16(13)22)24-20(27)15-6-4-8-17(25(29)30)18(15)21(24)28/h2-8,12,14H,9-11H2,1H3.
What are the key properties of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 411.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55391324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).