N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C23H20FN3O4 — CID 52725272

IUPACN-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1Oc1cccc(F)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20FN3O4/c24-17-6-5-7-18(15-17)31-22-9-2-1-8-19(22)25-23(28)16-10-11-20(21(14-16)27(29)30)26-12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13H2,(H,25,28)
InChIKeyGMIHPHOSGCJLQX-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.38
Rot. Bonds6

About N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 52725272) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID52725272
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC NameN-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1Oc1cccc(F)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20FN3O4/c24-17-6-5-7-18(15-17)31-22-9-2-1-8-19(22)25-23(28)16-10-11-20(21(14-16)27(29)30)26-12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13H2,(H,25,28)
InChIKeyGMIHPHOSGCJLQX-UHFFFAOYSA-N
XLogP5.38
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-fluorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 52725278
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510249
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 52725272) is N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccccc1Oc1cccc(F)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is GMIHPHOSGCJLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c24-17-6-5-7-18(15-17)31-22-9-2-1-8-19(22)25-23(28)16-10-11-20(21(14-16)27(29)30)26-12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13H2,(H,25,28).
What are the key properties of N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 421.43 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 52725272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).