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

C32H24ClFN2O3 — CID 59275508

IUPAC5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccc5)CC4)ccc3Cl)cc12
InChIInChI=1S/C32H24ClFN2O3/c1-35-31(38)28-25-17-20(10-14-27(25)39-29(28)19-7-11-23(34)12-8-19)24-18-21(9-13-26(24)33)30(37)36-32(15-16-32)22-5-3-2-4-6-22/h2-14,17-18H,15-16H2,1H3,(H,35,38)(H,36,37)
InChIKeyIZXHPARIZLVKDD-UHFFFAOYSA-N
MW539.01 g/mol
LogP7.34
Rot. Bonds6

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

5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275508) has the molecular formula C32H24ClFN2O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is 5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275508
Molecular FormulaC32H24ClFN2O3
Molecular Weight539.01 g/mol
Exact Mass538.15
IUPAC Name5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccc5)CC4)ccc3Cl)cc12
InChIInChI=1S/C32H24ClFN2O3/c1-35-31(38)28-25-17-20(10-14-27(25)39-29(28)19-7-11-23(34)12-8-19)24-18-21(9-13-26(24)33)30(37)36-32(15-16-32)22-5-3-2-4-6-22/h2-14,17-18H,15-16H2,1H3,(H,35,38)(H,36,37)
InChIKeyIZXHPARIZLVKDD-UHFFFAOYSA-N
XLogP7.34
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 57.34
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-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275508) is 5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccc5)CC4)ccc3Cl)cc12.
What is the InChIKey of 5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is IZXHPARIZLVKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClFN2O3/c1-35-31(38)28-25-17-20(10-14-27(25)39-29(28)19-7-11-23(34)12-8-19)24-18-21(9-13-26(24)33)30(37)36-32(15-16-32)22-5-3-2-4-6-22/h2-14,17-18H,15-16H2,1H3,(H,35,38)(H,36,37).
What are the key properties of 5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[2-chloro-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 539.01 g/mol, XLogP of 7.34, 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-[(1-phenylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).