4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

C22H23F3N4O5 — CID 2994111

IUPAC4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23F3N4O5/c23-22(24,25)16-2-4-18(27-5-9-33-10-6-27)17(14-16)26-21(30)15-1-3-19(20(13-15)29(31)32)28-7-11-34-12-8-28/h1-4,13-14H,5-12H2,(H,26,30)
InChIKeyHKCTZUVYEXRTJU-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.54
Rot. Bonds5

About 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 2994111) has the molecular formula C22H23F3N4O5 and a molecular weight of 480.44 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID2994111
Molecular FormulaC22H23F3N4O5
Molecular Weight480.44 g/mol
Exact Mass480.16
IUPAC Name4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23F3N4O5/c23-22(24,25)16-2-4-18(27-5-9-33-10-6-27)17(14-16)26-21(30)15-1-3-19(20(13-15)29(31)32)28-7-11-34-12-8-28/h1-4,13-14H,5-12H2,(H,26,30)
InChIKeyHKCTZUVYEXRTJU-UHFFFAOYSA-N
XLogP3.54
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977784
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
4-(1-methyltetrazol-5-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2117797
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 2994111) is 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is HKCTZUVYEXRTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5/c23-22(24,25)16-2-4-18(27-5-9-33-10-6-27)17(14-16)26-21(30)15-1-3-19(20(13-15)29(31)32)28-7-11-34-12-8-28/h1-4,13-14H,5-12H2,(H,26,30).
What are the key properties of 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 480.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2994111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).