6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C30H28F3N3O3 — CID 122503961

IUPAC6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)N2CC(F)(F)C2)c1
InChIInChI=1S/C30H28F3N3O3/c1-4-35(5-2)24-15-25-23(26(28(37)34-3)27(39-25)18-9-11-21(31)12-10-18)14-22(24)19-7-6-8-20(13-19)29(38)36-16-30(32,33)17-36/h6-15H,4-5,16-17H2,1-3H3,(H,34,37)
InChIKeyMAYDLDMDRVCWDM-UHFFFAOYSA-N
MW535.57 g/mol
LogP6.20
Rot. Bonds7

About 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 122503961) has the molecular formula C30H28F3N3O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID122503961
Molecular FormulaC30H28F3N3O3
Molecular Weight535.57 g/mol
Exact Mass535.21
IUPAC Name6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)N2CC(F)(F)C2)c1
InChIInChI=1S/C30H28F3N3O3/c1-4-35(5-2)24-15-25-23(26(28(37)34-3)27(39-25)18-9-11-21(31)12-10-18)14-22(24)19-7-6-8-20(13-19)29(38)36-16-30(32,33)17-36/h6-15H,4-5,16-17H2,1-3H3,(H,34,37)
InChIKeyMAYDLDMDRVCWDM-UHFFFAOYSA-N
XLogP6.20
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 122503961) is 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCN(CC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)N2CC(F)(F)C2)c1.
What is the InChIKey of 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is MAYDLDMDRVCWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O3/c1-4-35(5-2)24-15-25-23(26(28(37)34-3)27(39-25)18-9-11-21(31)12-10-18)14-22(24)19-7-6-8-20(13-19)29(38)36-16-30(32,33)17-36/h6-15H,4-5,16-17H2,1-3H3,(H,34,37).
What are the key properties of 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122503961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).