5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C27H25FN2O3 — CID 59275280

IUPAC5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)NC(C)(C)C)cc3)cc12
InChIInChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)18-7-5-16(6-8-18)19-11-14-22-21(15-19)23(26(32)29-4)24(33-22)17-9-12-20(28)13-10-17/h5-15H,1-4H3,(H,29,32)(H,30,31)
InChIKeyQGJCLVOYKKUOIN-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.79
Rot. Bonds4

About 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275280) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275280
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)NC(C)(C)C)cc3)cc12
InChIInChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)18-7-5-16(6-8-18)19-11-14-22-21(15-19)23(26(32)29-4)24(33-22)17-9-12-20(28)13-10-17/h5-15H,1-4H3,(H,29,32)(H,30,31)
InChIKeyQGJCLVOYKKUOIN-UHFFFAOYSA-N
XLogP5.79
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275280) is 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)NC(C)(C)C)cc3)cc12.
What is the InChIKey of 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is QGJCLVOYKKUOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)18-7-5-16(6-8-18)19-11-14-22-21(15-19)23(26(32)29-4)24(33-22)17-9-12-20(28)13-10-17/h5-15H,1-4H3,(H,29,32)(H,30,31).
What are the key properties of 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).