3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide

C20H20F3N3O4 — CID 55803355

IUPAC3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)15-4-6-16(7-5-15)30-12-9-24-19(27)14-3-8-17(18(13-14)26(28)29)25-10-1-2-11-25/h3-8,13H,1-2,9-12H2,(H,24,27)
InChIKeyGILPBDLBFPOMDQ-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.02
Rot. Bonds7

About 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide

3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide (PubChem CID 55803355) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
PubChem CID55803355
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20F3N3O4/c21-20(22,23)15-4-6-16(7-5-15)30-12-9-24-19(27)14-3-8-17(18(13-14)26(28)29)25-10-1-2-11-25/h3-8,13H,1-2,9-12H2,(H,24,27)
InChIKeyGILPBDLBFPOMDQ-UHFFFAOYSA-N
XLogP4.02
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035
N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60516214
3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803074
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide (CID 55803355) is 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide.
What is the SMILES notation for 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The canonical SMILES for 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide is O=C(NCCOc1ccc(C(F)(F)F)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The InChIKey is GILPBDLBFPOMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c21-20(22,23)15-4-6-16(7-5-15)30-12-9-24-19(27)14-3-8-17(18(13-14)26(28)29)25-10-1-2-11-25/h3-8,13H,1-2,9-12H2,(H,24,27).
What are the key properties of 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide has a molecular weight of 423.39 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide is sourced from PubChem (CID 55803355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).