4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide

C19H21F3N4O3 — CID 55720906

IUPAC4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
SMILESCN(CCCNC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)CC(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c1-25(13-19(20,21)22)11-5-10-23-18(27)14-8-9-16(17(12-14)26(28)29)24-15-6-3-2-4-7-15/h2-4,6-9,12,24H,5,10-11,13H2,1H3,(H,23,27)
InChIKeyCALCCAZIJYPBDD-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.95
Rot. Bonds9

About 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide

4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide (PubChem CID 55720906) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
PubChem CID55720906
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
SMILESCN(CCCNC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)CC(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c1-25(13-19(20,21)22)11-5-10-23-18(27)14-8-9-16(17(12-14)26(28)29)24-15-6-3-2-4-7-15/h2-4,6-9,12,24H,5,10-11,13H2,1H3,(H,23,27)
InChIKeyCALCCAZIJYPBDD-UHFFFAOYSA-N
XLogP3.95
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.95
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

methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
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N-[3-(dimethylamino)propyl]-4-hydrazinyl-3-nitrobenzamide
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4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
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4-anilino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
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CID 55720127
4-hydrazinyl-3-nitro-N-(4,4,4-trifluorobutyl)benzamide
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4-anilino-N-ethoxy-3-nitrobenzamide
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4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
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4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
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CID 27649998

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide (CID 55720906) is 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide is CN(CCCNC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)CC(F)(F)F.
What is the InChIKey of 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide?
The InChIKey is CALCCAZIJYPBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-25(13-19(20,21)22)11-5-10-23-18(27)14-8-9-16(17(12-14)26(28)29)24-15-6-3-2-4-7-15/h2-4,6-9,12,24H,5,10-11,13H2,1H3,(H,23,27).
What are the key properties of 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide?
4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide has a molecular weight of 410.40 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide is sourced from PubChem (CID 55720906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).