3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide

C39H43F2N3O3 — CID 90697555

IUPAC3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(NC(=O)c3ccc4c(c3)C(CCCN(C)C)(c3ccc(F)cc3)OC4)ccc21
InChIInChI=1S/C39H43F2N3O3/c1-43(2)21-5-19-38(30-9-13-32(40)14-10-30)35-18-17-34(23-29(35)26-47-38)42-37(45)27-7-8-28-25-46-39(36(28)24-27,20-6-22-44(3)4)31-11-15-33(41)16-12-31/h7-18,23-24H,5-6,19-22,25-26H2,1-4H3,(H,42,45)
InChIKeySEYGOENQTDUBPV-UHFFFAOYSA-N
MW639.79 g/mol
LogP7.45
Rot. Bonds12

About 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide

3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide (PubChem CID 90697555) has the molecular formula C39H43F2N3O3 and a molecular weight of 639.79 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide
PubChem CID90697555
Molecular FormulaC39H43F2N3O3
Molecular Weight639.79 g/mol
Exact Mass639.33
IUPAC Name3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(NC(=O)c3ccc4c(c3)C(CCCN(C)C)(c3ccc(F)cc3)OC4)ccc21
InChIInChI=1S/C39H43F2N3O3/c1-43(2)21-5-19-38(30-9-13-32(40)14-10-30)35-18-17-34(23-29(35)26-47-38)42-37(45)27-7-8-28-25-46-39(36(28)24-27,20-6-22-44(3)4)31-11-15-33(41)16-12-31/h7-18,23-24H,5-6,19-22,25-26H2,1-4H3,(H,42,45)
InChIKeySEYGOENQTDUBPV-UHFFFAOYSA-N
XLogP7.45
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide?
The IUPAC name of 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide (CID 90697555) is 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(NC(=O)c3ccc4c(c3)C(CCCN(C)C)(c3ccc(F)cc3)OC4)ccc21.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide?
The InChIKey is SEYGOENQTDUBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N3O3/c1-43(2)21-5-19-38(30-9-13-32(40)14-10-30)35-18-17-34(23-29(35)26-47-38)42-37(45)27-7-8-28-25-46-39(36(28)24-27,20-6-22-44(3)4)31-11-15-33(41)16-12-31/h7-18,23-24H,5-6,19-22,25-26H2,1-4H3,(H,42,45).
What are the key properties of 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide?
3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide has a molecular weight of 639.79 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-N-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-3-(4-fluorophenyl)-1H-2-benzofuran-5-carboxamide is sourced from PubChem (CID 90697555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).