N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide

C28H28FN3O2 — CID 92765223

IUPACN-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c([C@H](c3cccc(F)c3)N3CCN(C)CC3)oc3ccccc23)cc1
InChIInChI=1S/C28H28FN3O2/c1-19-10-12-20(13-11-19)28(33)30-25-23-8-3-4-9-24(23)34-27(25)26(21-6-5-7-22(29)18-21)32-16-14-31(2)15-17-32/h3-13,18,26H,14-17H2,1-2H3,(H,30,33)/t26-/m0/s1
InChIKeyVTCKBTKDHNRLFX-SANMLTNESA-N
MW457.55 g/mol
LogP5.47
Rot. Bonds5

About N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide

N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide (PubChem CID 92765223) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide
PubChem CID92765223
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC NameN-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c([C@H](c3cccc(F)c3)N3CCN(C)CC3)oc3ccccc23)cc1
InChIInChI=1S/C28H28FN3O2/c1-19-10-12-20(13-11-19)28(33)30-25-23-8-3-4-9-24(23)34-27(25)26(21-6-5-7-22(29)18-21)32-16-14-31(2)15-17-32/h3-13,18,26H,14-17H2,1-2H3,(H,30,33)/t26-/m0/s1
InChIKeyVTCKBTKDHNRLFX-SANMLTNESA-N
XLogP5.47
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide?
The IUPAC name of N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide (CID 92765223) is N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2c([C@H](c3cccc(F)c3)N3CCN(C)CC3)oc3ccccc23)cc1.
What is the InChIKey of N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide?
The InChIKey is VTCKBTKDHNRLFX-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-19-10-12-20(13-11-19)28(33)30-25-23-8-3-4-9-24(23)34-27(25)26(21-6-5-7-22(29)18-21)32-16-14-31(2)15-17-32/h3-13,18,26H,14-17H2,1-2H3,(H,30,33)/t26-/m0/s1.
What are the key properties of N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide?
N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide has a molecular weight of 457.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(S)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzamide is sourced from PubChem (CID 92765223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).