2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide

C15H18F3N3O4 — CID 119461243

IUPAC2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCC1CCCNC1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18F3N3O4/c16-15(17,18)9-25-11-3-4-13(21(23)24)12(6-11)14(22)20-8-10-2-1-5-19-7-10/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)
InChIKeyAZKNCVQTYRFACS-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.27
Rot. Bonds6

About 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide

2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 119461243) has the molecular formula C15H18F3N3O4 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID119461243
Molecular FormulaC15H18F3N3O4
Molecular Weight361.32 g/mol
Exact Mass361.12
IUPAC Name2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCC1CCCNC1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18F3N3O4/c16-15(17,18)9-25-11-3-4-13(21(23)24)12(6-11)14(22)20-8-10-2-1-5-19-7-10/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)
InChIKeyAZKNCVQTYRFACS-UHFFFAOYSA-N
XLogP2.27
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401203
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464595
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
5-methyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556879
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
5-fluoro-3-methyl-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464062
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide (CID 119461243) is 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide is O=C(NCC1CCCNC1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is AZKNCVQTYRFACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4/c16-15(17,18)9-25-11-3-4-13(21(23)24)12(6-11)14(22)20-8-10-2-1-5-19-7-10/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22).
What are the key properties of 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide?
2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 361.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 119461243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).