2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide

C18H17F3N4O6 — CID 108932792

IUPAC2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H17F3N4O6/c19-18(20,21)17(29)22-8-10-3-5-23(6-4-10)14(26)9-24-15(27)12-2-1-11(25(30)31)7-13(12)16(24)28/h1-2,7,10H,3-6,8-9H2,(H,22,29)
InChIKeyNKUTYSKQPXYPEH-UHFFFAOYSA-N
MW442.35 g/mol
LogP1.11
Rot. Bonds5

About 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide

2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide (PubChem CID 108932792) has the molecular formula C18H17F3N4O6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
PubChem CID108932792
Molecular FormulaC18H17F3N4O6
Molecular Weight442.35 g/mol
Exact Mass442.11
IUPAC Name2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H17F3N4O6/c19-18(20,21)17(29)22-8-10-3-5-23(6-4-10)14(26)9-24-15(27)12-2-1-11(25(30)31)7-13(12)16(24)28/h1-2,7,10H,3-6,8-9H2,(H,22,29)
InChIKeyNKUTYSKQPXYPEH-UHFFFAOYSA-N
XLogP1.11
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 51.11
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916751
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641
N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557417
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
2-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108934965
5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108932514

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide (CID 108932792) is 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCC(CNC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is NKUTYSKQPXYPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O6/c19-18(20,21)17(29)22-8-10-3-5-23(6-4-10)14(26)9-24-15(27)12-2-1-11(25(30)31)7-13(12)16(24)28/h1-2,7,10H,3-6,8-9H2,(H,22,29).
What are the key properties of 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 442.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 108932792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).