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

C27H24ClFN2O3 — CID 59275190

IUPAC5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NCC(C)C)ccc3Cl)cc12
InChIInChI=1S/C27H24ClFN2O3/c1-15(2)14-31-26(32)18-6-10-22(28)20(13-18)17-7-11-23-21(12-17)24(27(33)30-3)25(34-23)16-4-8-19(29)9-5-16/h4-13,15H,14H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyFZBWTSCJLMDJOQ-UHFFFAOYSA-N
MW478.95 g/mol
LogP6.30
Rot. Bonds6

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

5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275190) has the molecular formula C27H24ClFN2O3 and a molecular weight of 478.95 g/mol. Its IUPAC name is 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275190
Molecular FormulaC27H24ClFN2O3
Molecular Weight478.95 g/mol
Exact Mass478.15
IUPAC Name5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NCC(C)C)ccc3Cl)cc12
InChIInChI=1S/C27H24ClFN2O3/c1-15(2)14-31-26(32)18-6-10-22(28)20(13-18)17-7-11-23-21(12-17)24(27(33)30-3)25(34-23)16-4-8-19(29)9-5-16/h4-13,15H,14H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyFZBWTSCJLMDJOQ-UHFFFAOYSA-N
XLogP6.30
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275190) is 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NCC(C)C)ccc3Cl)cc12.
What is the InChIKey of 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is FZBWTSCJLMDJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O3/c1-15(2)14-31-26(32)18-6-10-22(28)20(13-18)17-7-11-23-21(12-17)24(27(33)30-3)25(34-23)16-4-8-19(29)9-5-16/h4-13,15H,14H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 478.95 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).