3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide

C18H16F3N3O4 — CID 27774214

IUPAC3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O4/c19-18(20,21)14-6-4-12(5-7-14)8-9-22-16(25)11-23-17(26)13-2-1-3-15(10-13)24(27)28/h1-7,10H,8-9,11H2,(H,22,25)(H,23,26)
InChIKeyVOHPBTZISQPDAU-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.70
Rot. Bonds7

About 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide

3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide (PubChem CID 27774214) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
PubChem CID27774214
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O4/c19-18(20,21)14-6-4-12(5-7-14)8-9-22-16(25)11-23-17(26)13-2-1-3-15(10-13)24(27)28/h1-7,10H,8-9,11H2,(H,22,25)(H,23,26)
InChIKeyVOHPBTZISQPDAU-UHFFFAOYSA-N
XLogP2.70
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-oxo-2-[2-(4-phenylmethoxyphenyl)ethylamino]ethyl]benzamide
CID 55847377
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
3-[[2-[(3-nitrobenzoyl)amino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24626073
(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594345
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 40728196
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]furan-3-carboxamide
CID 46450491
N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 46461541
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
(NZ,1Z)-N-[chloro-[4-(trifluoromethyl)phenyl]methylidene]-3-nitrobenzenecarbohydrazonoyl chloride;methane;3-nitro-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide;pentachloro-λ5-phosphane
CID 172918738

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide (CID 27774214) is 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide?
The InChIKey is VOHPBTZISQPDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c19-18(20,21)14-6-4-12(5-7-14)8-9-22-16(25)11-23-17(26)13-2-1-3-15(10-13)24(27)28/h1-7,10H,8-9,11H2,(H,22,25)(H,23,26).
What are the key properties of 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide?
3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide has a molecular weight of 395.34 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide is sourced from PubChem (CID 27774214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).