methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate

C16H17F3N4O5 — CID 55699873

IUPACmethyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H17F3N4O5/c1-22-8-7-21-14(22)15(25,16(17,18)19)5-6-20-12-4-3-10(23(26)27)9-11(12)13(24)28-2/h3-4,7-9,20,25H,5-6H2,1-2H3
InChIKeyLNLLUONKBXXBPE-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.37
Rot. Bonds7

About methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate

methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate (PubChem CID 55699873) has the molecular formula C16H17F3N4O5 and a molecular weight of 402.33 g/mol. Its IUPAC name is methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate
PubChem CID55699873
Molecular FormulaC16H17F3N4O5
Molecular Weight402.33 g/mol
Exact Mass402.12
IUPAC Namemethyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H17F3N4O5/c1-22-8-7-21-14(22)15(25,16(17,18)19)5-6-20-12-4-3-10(23(26)27)9-11(12)13(24)28-2/h3-4,7-9,20,25H,5-6H2,1-2H3
InChIKeyLNLLUONKBXXBPE-UHFFFAOYSA-N
XLogP2.37
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
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 methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate with MolForge

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Related Compounds

(E)-3-(3-nitrophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]prop-2-enamide
CID 47789161
methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
CID 36566494
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 111466412
3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide
CID 111470134
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
CID 94816534
methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate
CID 52687742
2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47829267
[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate?
The IUPAC name of methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate (CID 55699873) is methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate.
What is the SMILES notation for methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate?
The canonical SMILES for methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate?
The InChIKey is LNLLUONKBXXBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O5/c1-22-8-7-21-14(22)15(25,16(17,18)19)5-6-20-12-4-3-10(23(26)27)9-11(12)13(24)28-2/h3-4,7-9,20,25H,5-6H2,1-2H3.
What are the key properties of methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate?
methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate has a molecular weight of 402.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]benzoate is sourced from PubChem (CID 55699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).