N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

C17H16F3N3O5 — CID 7233500

IUPACN-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESC[C@H](C1CC1)N(CC(F)(F)F)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H16F3N3O5/c1-9(10-5-6-10)22(8-17(18,19)20)13(24)7-21-15(25)11-3-2-4-12(23(27)28)14(11)16(21)26/h2-4,9-10H,5-8H2,1H3/t9-/m1/s1
InChIKeyGNBASQRWNSOUEY-SECBINFHSA-N
MW399.33 g/mol
LogP2.38
Rot. Bonds6

About N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 7233500) has the molecular formula C17H16F3N3O5 and a molecular weight of 399.33 g/mol. Its IUPAC name is N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID7233500
Molecular FormulaC17H16F3N3O5
Molecular Weight399.33 g/mol
Exact Mass399.10
IUPAC NameN-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESC[C@H](C1CC1)N(CC(F)(F)F)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H16F3N3O5/c1-9(10-5-6-10)22(8-17(18,19)20)13(24)7-21-15(25)11-3-2-4-12(23(27)28)14(11)16(21)26/h2-4,9-10H,5-8H2,1H3/t9-/m1/s1
InChIKeyGNBASQRWNSOUEY-SECBINFHSA-N
XLogP2.38
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.38
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-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55551492
N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 43025124
N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide
CID 55861593
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide
CID 7563635
N-[(1R)-1-cyclopropylethyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 51547425
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587805

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 7233500) is N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GNBASQRWNSOUEY-SECBINFHSA-N. The full InChI is InChI=1S/C17H16F3N3O5/c1-9(10-5-6-10)22(8-17(18,19)20)13(24)7-21-15(25)11-3-2-4-12(23(27)28)14(11)16(21)26/h2-4,9-10H,5-8H2,1H3/t9-/m1/s1.
What are the key properties of N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 399.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 7233500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).