N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide

C28H27F2N3O4 — CID 145267229

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)cc1C
InChIInChI=1S/C28H27F2N3O4/c1-17-13-18(5-6-21(17)36-2)19-3-4-20-15-23(37-22(20)14-19)24(34)32-27(9-11-28(29,30)12-10-27)25(35)33-26(16-31)7-8-26/h3-6,13-15H,7-12H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyVFPDZPYMDNITHK-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.27
Rot. Bonds6

About N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide

N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 145267229) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide
PubChem CID145267229
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)cc1C
InChIInChI=1S/C28H27F2N3O4/c1-17-13-18(5-6-21(17)36-2)19-3-4-20-15-23(37-22(20)14-19)24(34)32-27(9-11-28(29,30)12-10-27)25(35)33-26(16-31)7-8-26/h3-6,13-15H,7-12H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyVFPDZPYMDNITHK-UHFFFAOYSA-N
XLogP5.27
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide (CID 145267229) is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide is COc1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)cc1C.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is VFPDZPYMDNITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-17-13-18(5-6-21(17)36-2)19-3-4-20-15-23(37-22(20)14-19)24(34)32-27(9-11-28(29,30)12-10-27)25(35)33-26(16-31)7-8-26/h3-6,13-15H,7-12H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide?
N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-(4-methoxy-3-methylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 145267229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).