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

C28H27FN2O3 — CID 53468654

IUPAC5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)N(C)C(C)(C)C)c3)cc12
InChIInChI=1S/C28H27FN2O3/c1-28(2,3)31(5)27(33)20-8-6-7-18(15-20)19-11-14-23-22(16-19)24(26(32)30-4)25(34-23)17-9-12-21(29)13-10-17/h6-16H,1-5H3,(H,30,32)
InChIKeyDTYFHGOFIVGWIO-UHFFFAOYSA-N
MW458.53 g/mol
LogP6.14
Rot. Bonds4

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

5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 53468654) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID53468654
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)N(C)C(C)(C)C)c3)cc12
InChIInChI=1S/C28H27FN2O3/c1-28(2,3)31(5)27(33)20-8-6-7-18(15-20)19-11-14-23-22(16-19)24(26(32)30-4)25(34-23)17-9-12-21(29)13-10-17/h6-16H,1-5H3,(H,30,32)
InChIKeyDTYFHGOFIVGWIO-UHFFFAOYSA-N
XLogP6.14
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 53468654) is 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)N(C)C(C)(C)C)c3)cc12.
What is the InChIKey of 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is DTYFHGOFIVGWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-28(2,3)31(5)27(33)20-8-6-7-18(15-20)19-11-14-23-22(16-19)24(26(32)30-4)25(34-23)17-9-12-21(29)13-10-17/h6-16H,1-5H3,(H,30,32).
What are the key properties of 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[tert-butyl(methyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53468654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).