2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide

C40H33FN2O4 — CID 58472770

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)cc(OCc4ccccc4)c3C)cc12
InChIInChI=1S/C40H33FN2O4/c1-25-31(28-13-16-34-32(20-28)37(39(45)42-2)38(47-34)27-11-14-30(41)15-12-27)21-29(22-35(25)46-24-26-8-4-3-5-9-26)33(44)23-40(17-18-40)36-10-6-7-19-43-36/h3-16,19-22H,17-18,23-24H2,1-2H3,(H,42,45)
InChIKeyZMJCSVMLJGVIML-UHFFFAOYSA-N
MW624.71 g/mol
LogP8.85
Rot. Bonds10

About 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 58472770) has the molecular formula C40H33FN2O4 and a molecular weight of 624.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID58472770
Molecular FormulaC40H33FN2O4
Molecular Weight624.71 g/mol
Exact Mass624.24
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)cc(OCc4ccccc4)c3C)cc12
InChIInChI=1S/C40H33FN2O4/c1-25-31(28-13-16-34-32(20-28)37(39(45)42-2)38(47-34)27-11-14-30(41)15-12-27)21-29(22-35(25)46-24-26-8-4-3-5-9-26)33(44)23-40(17-18-40)36-10-6-7-19-43-36/h3-16,19-22H,17-18,23-24H2,1-2H3,(H,42,45)
InChIKeyZMJCSVMLJGVIML-UHFFFAOYSA-N
XLogP8.85
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-4-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275494
Benzofuran-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606573
4-(3-Fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56669834
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275242
2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275359
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275372
2-(4-Fluorophenyl)-N-methyl-5-(2-methyl-5-(1-(pyrazin-2-yl)cyclopropylcarbamoyl)phenyl)benzofuran-3-carboxamide
CID 59505132
2-(4-Fluorophenyl)-N-methyl-5-(2-methyl-5-(1-(pyrimidin-4-yl)cyclopropyl carbamoyl)phenyl)benzofuran-3-carboxamide
CID 59505145
4-(4-methoxy-2-methylphenyl)-N-(6-methoxy-3-pyridinyl)-1-benzofuran-7-carboxamide
CID 46948651
3-(3-pyridyl)-N-veratryl-benzofuran-7-carboxamide
CID 49778835
N-(3-fluorophenyl)-4-pyridin-3-yl-1-benzofuran-7-carboxamide
CID 49789629
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide (CID 58472770) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)cc(OCc4ccccc4)c3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is ZMJCSVMLJGVIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FN2O4/c1-25-31(28-13-16-34-32(20-28)37(39(45)42-2)38(47-34)27-11-14-30(41)15-12-27)21-29(22-35(25)46-24-26-8-4-3-5-9-26)33(44)23-40(17-18-40)36-10-6-7-19-43-36/h3-16,19-22H,17-18,23-24H2,1-2H3,(H,42,45).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 624.71 g/mol, XLogP of 8.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-3-phenylmethoxy-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).