[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C18H22F3N3O5 — CID 18226852

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESCC(OC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCCCCC1
InChIInChI=1S/C18H22F3N3O5/c1-12(17(26)23-8-4-2-3-5-9-23)29-16(25)11-22-14-7-6-13(18(19,20)21)10-15(14)24(27)28/h6-7,10,12,22H,2-5,8-9,11H2,1H3
InChIKeyKIJWJKVANBTJLR-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.36
Rot. Bonds6

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 18226852) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID18226852
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESCC(OC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCCCCC1
InChIInChI=1S/C18H22F3N3O5/c1-12(17(26)23-8-4-2-3-5-9-23)29-16(25)11-22-14-7-6-13(18(19,20)21)10-15(14)24(27)28/h6-7,10,12,22H,2-5,8-9,11H2,1H3
InChIKeyKIJWJKVANBTJLR-UHFFFAOYSA-N
XLogP3.36
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148774
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148792
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7175615
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55834135
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 18226852) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is CC(OC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is KIJWJKVANBTJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5/c1-12(17(26)23-8-4-2-3-5-9-23)29-16(25)11-22-14-7-6-13(18(19,20)21)10-15(14)24(27)28/h6-7,10,12,22H,2-5,8-9,11H2,1H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 417.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 18226852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).