4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C32H25F2N3O4 — CID 57381862

IUPAC4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)COC4)ccc3C)c(F)c12
InChIInChI=1S/C32H25F2N3O4/c1-18-6-7-20(30(38)37-32(16-40-17-32)25-5-3-4-14-36-25)15-23(18)22-12-13-24-26(28(22)34)27(31(39)35-2)29(41-24)19-8-10-21(33)11-9-19/h3-15H,16-17H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyJAPPEDZLONAMIS-UHFFFAOYSA-N
MW553.57 g/mol
LogP5.76
Rot. Bonds6

About 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 57381862) has the molecular formula C32H25F2N3O4 and a molecular weight of 553.57 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID57381862
Molecular FormulaC32H25F2N3O4
Molecular Weight553.57 g/mol
Exact Mass553.18
IUPAC Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)COC4)ccc3C)c(F)c12
InChIInChI=1S/C32H25F2N3O4/c1-18-6-7-20(30(38)37-32(16-40-17-32)25-5-3-4-14-36-25)15-23(18)22-12-13-24-26(28(22)34)27(31(39)35-2)29(41-24)19-8-10-21(33)11-9-19/h3-15H,16-17H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyJAPPEDZLONAMIS-UHFFFAOYSA-N
XLogP5.76
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 57381862) is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)COC4)ccc3C)c(F)c12.
What is the InChIKey of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is JAPPEDZLONAMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N3O4/c1-18-6-7-20(30(38)37-32(16-40-17-32)25-5-3-4-14-36-25)15-23(18)22-12-13-24-26(28(22)34)27(31(39)35-2)29(41-24)19-8-10-21(33)11-9-19/h3-15H,16-17H2,1-2H3,(H,35,39)(H,37,38).
What are the key properties of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 553.57 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 57381862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).