5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C39H31ClFN3O4 — CID 58472545

IUPAC5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCc4ccc(Cl)cc4)cc3C)cc12
InChIInChI=1S/C39H31ClFN3O4/c1-23-19-33(47-22-24-6-11-27(40)12-7-24)31(37(45)44-39(16-17-39)34-5-3-4-18-43-34)21-29(23)26-10-15-32-30(20-26)35(38(46)42-2)36(48-32)25-8-13-28(41)14-9-25/h3-15,18-21H,16-17,22H2,1-2H3,(H,42,46)(H,44,45)
InChIKeyLHROTMMXHBYJMA-UHFFFAOYSA-N
MW660.15 g/mol
LogP8.62
Rot. Bonds9

About 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472545) has the molecular formula C39H31ClFN3O4 and a molecular weight of 660.15 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID58472545
Molecular FormulaC39H31ClFN3O4
Molecular Weight660.15 g/mol
Exact Mass659.20
IUPAC Name5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCc4ccc(Cl)cc4)cc3C)cc12
InChIInChI=1S/C39H31ClFN3O4/c1-23-19-33(47-22-24-6-11-27(40)12-7-24)31(37(45)44-39(16-17-39)34-5-3-4-18-43-34)21-29(23)26-10-15-32-30(20-26)35(38(46)42-2)36(48-32)25-8-13-28(41)14-9-25/h3-15,18-21H,16-17,22H2,1-2H3,(H,42,46)(H,44,45)
InChIKeyLHROTMMXHBYJMA-UHFFFAOYSA-N
XLogP8.62
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.15
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472545) is 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCc4ccc(Cl)cc4)cc3C)cc12.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is LHROTMMXHBYJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClFN3O4/c1-23-19-33(47-22-24-6-11-27(40)12-7-24)31(37(45)44-39(16-17-39)34-5-3-4-18-43-34)21-29(23)26-10-15-32-30(20-26)35(38(46)42-2)36(48-32)25-8-13-28(41)14-9-25/h3-15,18-21H,16-17,22H2,1-2H3,(H,42,46)(H,44,45).
What are the key properties of 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 660.15 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).