N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C17H9ClF3N3O5 — CID 18100419

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H9ClF3N3O5/c18-10-5-4-8(17(19,20)21)6-11(10)22-13(25)7-23-15(26)9-2-1-3-12(24(28)29)14(9)16(23)27/h1-6H,7H2,(H,22,25)
InChIKeyLGKWPDBYWSGTBE-UHFFFAOYSA-N
MW427.72 g/mol
LogP3.50
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 18100419) has the molecular formula C17H9ClF3N3O5 and a molecular weight of 427.72 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID18100419
Molecular FormulaC17H9ClF3N3O5
Molecular Weight427.72 g/mol
Exact Mass427.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H9ClF3N3O5/c18-10-5-4-8(17(19,20)21)6-11(10)22-13(25)7-23-15(26)9-2-1-3-12(24(28)29)14(9)16(23)27/h1-6H,7H2,(H,22,25)
InChIKeyLGKWPDBYWSGTBE-UHFFFAOYSA-N
XLogP3.50
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.72
LogP ≤ 53.50
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-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
4-hydroxy-3-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730224
N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55503213
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 30208444
N-(2,5-dichlorophenyl)-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201778
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841219
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
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
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 18100419) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is LGKWPDBYWSGTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3O5/c18-10-5-4-8(17(19,20)21)6-11(10)22-13(25)7-23-15(26)9-2-1-3-12(24(28)29)14(9)16(23)27/h1-6H,7H2,(H,22,25).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 427.72 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 18100419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).