2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide

C18H17F3N4O5 — CID 37175471

IUPAC2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CNc2ccc(NC(C)=O)cc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N4O5/c1-10(26)23-11-3-5-14(13(7-11)18(19,20)21)22-9-17(27)24-15-6-4-12(30-2)8-16(15)25(28)29/h3-8,22H,9H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyHPAXXGZZHLEMEA-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 37175471) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID37175471
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CNc2ccc(NC(C)=O)cc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N4O5/c1-10(26)23-11-3-5-14(13(7-11)18(19,20)21)22-9-17(27)24-15-6-4-12(30-2)8-16(15)25(28)29/h3-8,22H,9H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyHPAXXGZZHLEMEA-UHFFFAOYSA-N
XLogP3.63
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.63
H-Bond Donors ≤ 53
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

2-(5-acetamido-2-methoxyanilino)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 42068751
2-(4-iodoanilino)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4806528
N-(4-methoxy-2-nitrophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915263
2-(2-acetylanilino)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9103856
2-(2-chloro-4-fluoroanilino)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9099548
2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(2-methylbutan-2-yl)acetamide
CID 32915177
2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-bromophenyl)acetamide
CID 31418044
N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 31983699
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(3-fluorophenyl)acetamide
CID 31418097
N-(4-methoxy-2-nitrophenyl)-2-(2-phenylsulfanylanilino)acetamide
CID 24583260

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 37175471) is 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CNc2ccc(NC(C)=O)cc2C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is HPAXXGZZHLEMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5/c1-10(26)23-11-3-5-14(13(7-11)18(19,20)21)22-9-17(27)24-15-6-4-12(30-2)8-16(15)25(28)29/h3-8,22H,9H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 426.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 37175471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).