4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

C22H25F3N4O6 — CID 67957326

IUPAC4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCC(C)(O)CNc1cc(C2CNCCO2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25F3N4O6/c1-21(2,31)12-27-17-9-15(19-11-26-7-8-34-19)16(10-18(17)29(32)33)20(30)28-13-3-5-14(6-4-13)35-22(23,24)25/h3-6,9-10,19,26-27,31H,7-8,11-12H2,1-2H3,(H,28,30)
InChIKeyHATRZMAUMFEDRO-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.59
Rot. Bonds8

About 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 67957326) has the molecular formula C22H25F3N4O6 and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID67957326
Molecular FormulaC22H25F3N4O6
Molecular Weight498.46 g/mol
Exact Mass498.17
IUPAC Name4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCC(C)(O)CNc1cc(C2CNCCO2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25F3N4O6/c1-21(2,31)12-27-17-9-15(19-11-26-7-8-34-19)16(10-18(17)29(32)33)20(30)28-13-3-5-14(6-4-13)35-22(23,24)25/h3-6,9-10,19,26-27,31H,7-8,11-12H2,1-2H3,(H,28,30)
InChIKeyHATRZMAUMFEDRO-UHFFFAOYSA-N
XLogP3.59
TPSA134.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 86666470
N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 90047227
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
2-(2,4-dimethyl-5-nitroanilino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 112799220
4-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135803539
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 5001332
(2R,3S)-2-methyl-N-[4-(trifluoromethoxy)phenyl]morpholine-3-carboxamide
CID 120917325
4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;4-chloro-2-fluoro-N-[4-[(2R)-morpholin-2-yl]phenyl]benzamide
CID 159688298
4-ethoxy-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide
CID 67239889
4-chloro-2-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide
CID 130184022
methyl 2-chloro-4-[4-[[4-[(2R)-morpholin-2-yl]phenyl]carbamoyl]phenoxy]benzoate
CID 175718206

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 67957326) is 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is CC(C)(O)CNc1cc(C2CNCCO2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is HATRZMAUMFEDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O6/c1-21(2,31)12-27-17-9-15(19-11-26-7-8-34-19)16(10-18(17)29(32)33)20(30)28-13-3-5-14(6-4-13)35-22(23,24)25/h3-6,9-10,19,26-27,31H,7-8,11-12H2,1-2H3,(H,28,30).
What are the key properties of 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 498.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 67957326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).