5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide

C28H21F2N3O5 — CID 85470189

IUPAC5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3cccc(C(=O)NC45CC(C4)C5)c3)c(F)c12
InChIInChI=1S/C28H21F2N3O5/c1-31-27(35)23-22-20(38-25(23)15-5-7-18(29)8-6-15)10-19(33(36)37)21(24(22)30)16-3-2-4-17(9-16)26(34)32-28-11-14(12-28)13-28/h2-10,14H,11-13H2,1H3,(H,31,35)(H,32,34)
InChIKeyUHHZEDPPANMHCC-UHFFFAOYSA-N
MW517.49 g/mol
LogP5.60
Rot. Bonds6

About 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide

5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide (PubChem CID 85470189) has the molecular formula C28H21F2N3O5 and a molecular weight of 517.49 g/mol. Its IUPAC name is 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide
PubChem CID85470189
Molecular FormulaC28H21F2N3O5
Molecular Weight517.49 g/mol
Exact Mass517.14
IUPAC Name5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3cccc(C(=O)NC45CC(C4)C5)c3)c(F)c12
InChIInChI=1S/C28H21F2N3O5/c1-31-27(35)23-22-20(38-25(23)15-5-7-18(29)8-6-15)10-19(33(36)37)21(24(22)30)16-3-2-4-17(9-16)26(34)32-28-11-14(12-28)13-28/h2-10,14H,11-13H2,1H3,(H,31,35)(H,32,34)
InChIKeyUHHZEDPPANMHCC-UHFFFAOYSA-N
XLogP5.60
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
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

2-(4-fluorophenyl)-N-methyl-4-nitro-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275466
3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid
CID 130455128
2-trimethylsilylethyl N-[2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethyl]carbamate
CID 131745795
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
CID 85470079
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 129090838
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548
2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid
CID 85470490
6-[2-(dimethylamino)-2-oxoethyl]-5-[3-[(1,3-dimethylcyclobutyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 129091033

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide (CID 85470189) is 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3cccc(C(=O)NC45CC(C4)C5)c3)c(F)c12.
What is the InChIKey of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide?
The InChIKey is UHHZEDPPANMHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O5/c1-31-27(35)23-22-20(38-25(23)15-5-7-18(29)8-6-15)10-19(33(36)37)21(24(22)30)16-3-2-4-17(9-16)26(34)32-28-11-14(12-28)13-28/h2-10,14H,11-13H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide?
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide has a molecular weight of 517.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 85470189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).