3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide

C14H16F3N3O3 — CID 163362867

IUPAC3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)11-7-10(8-12(9-11)20(22)23)13(21)18-3-6-19-4-1-2-5-19/h7-9H,1-6H2,(H,18,21)
InChIKeyUFEHKPMOWXPRDO-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.44
Rot. Bonds5

About 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide

3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide (PubChem CID 163362867) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
PubChem CID163362867
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O3/c15-14(16,17)11-7-10(8-12(9-11)20(22)23)13(21)18-3-6-19-4-1-2-5-19/h7-9H,1-6H2,(H,18,21)
InChIKeyUFEHKPMOWXPRDO-UHFFFAOYSA-N
XLogP2.44
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide
CID 175229942
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 78777407
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
CID 119448305
N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111415880

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide (CID 163362867) is 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide is O=C(NCCN1CCCC1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is UFEHKPMOWXPRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c15-14(16,17)11-7-10(8-12(9-11)20(22)23)13(21)18-3-6-19-4-1-2-5-19/h7-9H,1-6H2,(H,18,21).
What are the key properties of 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide?
3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 331.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163362867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).