2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

C29H27FN2O4 — CID 91216499

IUPAC2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)N4CCCC4CCO)cc3)cc12
InChIInChI=1S/C29H27FN2O4/c1-31-28(34)26-24-17-21(10-13-25(24)36-27(26)19-8-11-22(30)12-9-19)18-4-6-20(7-5-18)29(35)32-15-2-3-23(32)14-16-33/h4-13,17,23,33H,2-3,14-16H2,1H3,(H,31,34)
InChIKeyFXEPLECVSSHLQR-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.25
Rot. Bonds6

About 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 91216499) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID91216499
Molecular FormulaC29H27FN2O4
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Name2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)N4CCCC4CCO)cc3)cc12
InChIInChI=1S/C29H27FN2O4/c1-31-28(34)26-24-17-21(10-13-25(24)36-27(26)19-8-11-22(30)12-9-19)18-4-6-20(7-5-18)29(35)32-15-2-3-23(32)14-16-33/h4-13,17,23,33H,2-3,14-16H2,1H3,(H,31,34)
InChIKeyFXEPLECVSSHLQR-UHFFFAOYSA-N
XLogP5.25
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 91216499) is 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)N4CCCC4CCO)cc3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is FXEPLECVSSHLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4/c1-31-28(34)26-24-17-21(10-13-25(24)36-27(26)19-8-11-22(30)12-9-19)18-4-6-20(7-5-18)29(35)32-15-2-3-23(32)14-16-33/h4-13,17,23,33H,2-3,14-16H2,1H3,(H,31,34).
What are the key properties of 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91216499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).