N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide

C15H18F3N3O3 — CID 175229942

IUPACN-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide
SMILESCC1CCN(CCNC(=O)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3N3O3/c1-10-2-4-20(9-10)5-3-19-14(22)11-6-12(15(16,17)18)8-13(7-11)21(23)24/h6-8,10H,2-5,9H2,1H3,(H,19,22)
InChIKeyVAGYJDCLESLGBL-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide

N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide (PubChem CID 175229942) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide
PubChem CID175229942
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC NameN-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide
SMILESCC1CCN(CCNC(=O)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3N3O3/c1-10-2-4-20(9-10)5-3-19-14(22)11-6-12(15(16,17)18)8-13(7-11)21(23)24/h6-8,10H,2-5,9H2,1H3,(H,19,22)
InChIKeyVAGYJDCLESLGBL-UHFFFAOYSA-N
XLogP2.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.69
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

3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
CID 163362867
3-amino-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 175229917
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride
CID 120642671
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111112812
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111429688
N-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 175740538
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide (CID 175229942) is N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide is CC1CCN(CCNC(=O)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide?
The InChIKey is VAGYJDCLESLGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-10-2-4-20(9-10)5-3-19-14(22)11-6-12(15(16,17)18)8-13(7-11)21(23)24/h6-8,10H,2-5,9H2,1H3,(H,19,22).
What are the key properties of N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide?
N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide has a molecular weight of 345.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175229942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).