4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid

C27H20F4N4O6 — CID 137404515

IUPAC4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid
SMILESO=C(c1cc2cc(F)ccc2o1)N1CCN(C(=O)O)C(c2ccc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C27H20F4N4O6/c28-17-3-8-23-16(11-17)12-24(41-23)25(36)33-9-10-34(26(37)38)22(14-33)15-1-4-18(5-2-15)32-19-6-7-21(35(39)40)20(13-19)27(29,30)31/h1-8,11-13,22,32H,9-10,14H2,(H,37,38)
InChIKeyDQOJNZQWWCPAIH-UHFFFAOYSA-N
MW572.47 g/mol
LogP6.42
Rot. Bonds5

About 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid

4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid (PubChem CID 137404515) has the molecular formula C27H20F4N4O6 and a molecular weight of 572.47 g/mol. Its IUPAC name is 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid
PubChem CID137404515
Molecular FormulaC27H20F4N4O6
Molecular Weight572.47 g/mol
Exact Mass572.13
IUPAC Name4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid
SMILESO=C(c1cc2cc(F)ccc2o1)N1CCN(C(=O)O)C(c2ccc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C27H20F4N4O6/c28-17-3-8-23-16(11-17)12-24(41-23)25(36)33-9-10-34(26(37)38)22(14-33)15-1-4-18(5-2-15)32-19-6-7-21(35(39)40)20(13-19)27(29,30)31/h1-8,11-13,22,32H,9-10,14H2,(H,37,38)
InChIKeyDQOJNZQWWCPAIH-UHFFFAOYSA-N
XLogP6.42
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 56.42
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

1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone
CID 90163086
(5-fluoro-1-benzofuran-2-yl)-morpholin-4-ylmethanone
CID 129197806
1-[4-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149821
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene
CID 162018616
N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide
CID 90150743
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
CID 90149986
4-(1-benzofuran-2-carbonyl)-2-methyl-N-(2-nitrophenyl)piperazine-1-carboxamide
CID 127044329
N-cyclohexyl-4-nitro-3-(trifluoromethyl)aniline;1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-hydroxyethanone
CID 144632764
2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde
CID 90176646
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
(5-chloro-1-benzofuran-2-yl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 134044267
[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119487885

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid (CID 137404515) is 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid is O=C(c1cc2cc(F)ccc2o1)N1CCN(C(=O)O)C(c2ccc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid?
The InChIKey is DQOJNZQWWCPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O6/c28-17-3-8-23-16(11-17)12-24(41-23)25(36)33-9-10-34(26(37)38)22(14-33)15-1-4-18(5-2-15)32-19-6-7-21(35(39)40)20(13-19)27(29,30)31/h1-8,11-13,22,32H,9-10,14H2,(H,37,38).
What are the key properties of 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid?
4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 572.47 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1-benzofuran-2-carbonyl)-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137404515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).