2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide

C32H29FN2O4 — CID 71247390

IUPAC2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(C(NC(=O)Cc2ccc3oc(C(C)(O)c4ccncc4F)cc3c2)c2ccccc2)c(C)c1
InChIInChI=1S/C32H29FN2O4/c1-20-15-24(38-3)10-11-25(20)31(22-7-5-4-6-8-22)35-30(36)17-21-9-12-28-23(16-21)18-29(39-28)32(2,37)26-13-14-34-19-27(26)33/h4-16,18-19,31,37H,17H2,1-3H3,(H,35,36)
InChIKeyHOLBMEXTZWYDHR-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.99
Rot. Bonds8

About 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide

2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide (PubChem CID 71247390) has the molecular formula C32H29FN2O4 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide
PubChem CID71247390
Molecular FormulaC32H29FN2O4
Molecular Weight524.59 g/mol
Exact Mass524.21
IUPAC Name2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(C(NC(=O)Cc2ccc3oc(C(C)(O)c4ccncc4F)cc3c2)c2ccccc2)c(C)c1
InChIInChI=1S/C32H29FN2O4/c1-20-15-24(38-3)10-11-25(20)31(22-7-5-4-6-8-22)35-30(36)17-21-9-12-28-23(16-21)18-29(39-28)32(2,37)26-13-14-34-19-27(26)33/h4-16,18-19,31,37H,17H2,1-3H3,(H,35,36)
InChIKeyHOLBMEXTZWYDHR-UHFFFAOYSA-N
XLogP5.99
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide (CID 71247390) is 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide is COc1ccc(C(NC(=O)Cc2ccc3oc(C(C)(O)c4ccncc4F)cc3c2)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is HOLBMEXTZWYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O4/c1-20-15-24(38-3)10-11-25(20)31(22-7-5-4-6-8-22)35-30(36)17-21-9-12-28-23(16-21)18-29(39-28)32(2,37)26-13-14-34-19-27(26)33/h4-16,18-19,31,37H,17H2,1-3H3,(H,35,36).
What are the key properties of 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide?
2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 524.59 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 71247390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).