5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide

C30H28F5N3O3 — CID 134226000

IUPAC5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCF)c(-c3cccc(C(=O)NC(CF)(CF)CF)c3)cc12
InChIInChI=1S/C30H28F5N3O3/c1-36-29(40)26-23-13-22(19-4-2-5-20(12-19)28(39)38-30(15-32,16-33)17-34)24(37-11-3-10-31)14-25(23)41-27(26)18-6-8-21(35)9-7-18/h2,4-9,12-14,37H,3,10-11,15-17H2,1H3,(H,36,40)(H,38,39)
InChIKeyPWTNQMYINBYPCE-UHFFFAOYSA-N
MW573.56 g/mol
LogP6.41
Rot. Bonds12

About 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 134226000) has the molecular formula C30H28F5N3O3 and a molecular weight of 573.56 g/mol. Its IUPAC name is 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID134226000
Molecular FormulaC30H28F5N3O3
Molecular Weight573.56 g/mol
Exact Mass573.21
IUPAC Name5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCF)c(-c3cccc(C(=O)NC(CF)(CF)CF)c3)cc12
InChIInChI=1S/C30H28F5N3O3/c1-36-29(40)26-23-13-22(19-4-2-5-20(12-19)28(39)38-30(15-32,16-33)17-34)24(37-11-3-10-31)14-25(23)41-27(26)18-6-8-21(35)9-7-18/h2,4-9,12-14,37H,3,10-11,15-17H2,1H3,(H,36,40)(H,38,39)
InChIKeyPWTNQMYINBYPCE-UHFFFAOYSA-N
XLogP6.41
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide (CID 134226000) is 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCF)c(-c3cccc(C(=O)NC(CF)(CF)CF)c3)cc12.
What is the InChIKey of 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is PWTNQMYINBYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N3O3/c1-36-29(40)26-23-13-22(19-4-2-5-20(12-19)28(39)38-30(15-32,16-33)17-34)24(37-11-3-10-31)14-25(23)41-27(26)18-6-8-21(35)9-7-18/h2,4-9,12-14,37H,3,10-11,15-17H2,1H3,(H,36,40)(H,38,39).
What are the key properties of 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 573.56 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-6-(3-fluoropropylamino)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134226000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).