N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide

C21H22F4N4O4 — CID 4846073

IUPACN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H22F4N4O4/c22-16-4-1-14(2-5-16)19(28-7-9-33-10-8-28)12-27-20(30)13-26-17-6-3-15(21(23,24)25)11-18(17)29(31)32/h1-6,11,19,26H,7-10,12-13H2,(H,27,30)
InChIKeyWYAOOXNQBVMTMV-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.35
Rot. Bonds8

About N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide

N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide (PubChem CID 4846073) has the molecular formula C21H22F4N4O4 and a molecular weight of 470.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
PubChem CID4846073
Molecular FormulaC21H22F4N4O4
Molecular Weight470.42 g/mol
Exact Mass470.16
IUPAC NameN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H22F4N4O4/c22-16-4-1-14(2-5-16)19(28-7-9-33-10-8-28)12-27-20(30)13-26-17-6-3-15(21(23,24)25)11-18(17)29(31)32/h1-6,11,19,26H,7-10,12-13H2,(H,27,30)
InChIKeyWYAOOXNQBVMTMV-UHFFFAOYSA-N
XLogP3.35
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55331234
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 31205189
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8504243
4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 31085832
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30878238
4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
CID 27810065
3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile
CID 133478177
N-[2-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51163264

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide (CID 4846073) is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The InChIKey is WYAOOXNQBVMTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O4/c22-16-4-1-14(2-5-16)19(28-7-9-33-10-8-28)12-27-20(30)13-26-17-6-3-15(21(23,24)25)11-18(17)29(31)32/h1-6,11,19,26H,7-10,12-13H2,(H,27,30).
What are the key properties of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide has a molecular weight of 470.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 4846073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).