2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide

C33H35FN2O4 — CID 58472526

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(OC[C@@H]4CCCN4)cc(C(=O)CCC(C)C)c3)cc12
InChIInChI=1S/C33H35FN2O4/c1-20(2)6-12-29(37)24-15-23(16-27(17-24)39-19-26-5-4-14-36-26)22-9-13-30-28(18-22)31(33(38)35-3)32(40-30)21-7-10-25(34)11-8-21/h7-11,13,15-18,20,26,36H,4-6,12,14,19H2,1-3H3,(H,35,38)/t26-/m0/s1
InChIKeyGFDHRGSBESAJDR-SANMLTNESA-N
MW542.65 g/mol
LogP7.02
Rot. Bonds10

About 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 58472526) has the molecular formula C33H35FN2O4 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide
PubChem CID58472526
Molecular FormulaC33H35FN2O4
Molecular Weight542.65 g/mol
Exact Mass542.26
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(OC[C@@H]4CCCN4)cc(C(=O)CCC(C)C)c3)cc12
InChIInChI=1S/C33H35FN2O4/c1-20(2)6-12-29(37)24-15-23(16-27(17-24)39-19-26-5-4-14-36-26)22-9-13-30-28(18-22)31(33(38)35-3)32(40-30)21-7-10-25(34)11-8-21/h7-11,13,15-18,20,26,36H,4-6,12,14,19H2,1-3H3,(H,35,38)/t26-/m0/s1
InChIKeyGFDHRGSBESAJDR-SANMLTNESA-N
XLogP7.02
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-propoxyphenyl]-1-benzofuran-3-carboxamide
CID 58472951
5-[3-ethoxy-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472942
2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-propan-2-yloxyphenyl]-1-benzofuran-3-carboxamide
CID 58472511
5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472762
5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472875
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(2-methylimidazol-1-yl)ethoxy]-5-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275271
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
2-(4-fluorophenyl)-N-methyl-5-[3-[3-(1,3-thiazol-2-yl)propanoyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472649
2-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275173
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide (CID 58472526) is 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(OC[C@@H]4CCCN4)cc(C(=O)CCC(C)C)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is GFDHRGSBESAJDR-SANMLTNESA-N. The full InChI is InChI=1S/C33H35FN2O4/c1-20(2)6-12-29(37)24-15-23(16-27(17-24)39-19-26-5-4-14-36-26)22-9-13-30-28(18-22)31(33(38)35-3)32(40-30)21-7-10-25(34)11-8-21/h7-11,13,15-18,20,26,36H,4-6,12,14,19H2,1-3H3,(H,35,38)/t26-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 542.65 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[3-(4-methylpentanoyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).