3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide

C15H13F3N4O3 — CID 46423219

IUPAC3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
SMILESO=C(NCCNc1ccc(C(F)(F)F)cn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13F3N4O3/c16-15(17,18)11-4-5-13(21-9-11)19-6-7-20-14(23)10-2-1-3-12(8-10)22(24)25/h1-5,8-9H,6-7H2,(H,19,21)(H,20,23)
InChIKeySKLUNSFLYUUQQX-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.85
Rot. Bonds6

About 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide

3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide (PubChem CID 46423219) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
PubChem CID46423219
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
SMILESO=C(NCCNc1ccc(C(F)(F)F)cn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13F3N4O3/c16-15(17,18)11-4-5-13(21-9-11)19-6-7-20-14(23)10-2-1-3-12(8-10)22(24)25/h1-5,8-9H,6-7H2,(H,19,21)(H,20,23)
InChIKeySKLUNSFLYUUQQX-UHFFFAOYSA-N
XLogP2.85
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
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

4-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423305
3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 27809919
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 174438257
6-methyl-N-[2-[(3-nitrobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 8990926
3-(diethylsulfamoyl)-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55617740
3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
CID 27774214
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-[methyl(propan-2-yl)sulfamoyl]-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46473392
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
4-butoxy-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46399393
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide (CID 46423219) is 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide is O=C(NCCNc1ccc(C(F)(F)F)cn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
The InChIKey is SKLUNSFLYUUQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c16-15(17,18)11-4-5-13(21-9-11)19-6-7-20-14(23)10-2-1-3-12(8-10)22(24)25/h1-5,8-9H,6-7H2,(H,19,21)(H,20,23).
What are the key properties of 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide?
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide has a molecular weight of 354.29 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide is sourced from PubChem (CID 46423219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).