N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide

C23H24Cl2FN3O2 — CID 53248209

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIInChI=1S/C23H24Cl2FN3O2/c24-18-5-3-6-19(22(18)25)29-12-10-28(11-13-29)15-17(26)8-9-27-23(30)21-14-16-4-1-2-7-20(16)31-21/h1-7,14,17H,8-13,15H2,(H,27,30)
InChIKeyLRBUVURCWWAQQT-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.02
Rot. Bonds7

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide (PubChem CID 53248209) has the molecular formula C23H24Cl2FN3O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide
PubChem CID53248209
Molecular FormulaC23H24Cl2FN3O2
Molecular Weight464.37 g/mol
Exact Mass463.12
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIInChI=1S/C23H24Cl2FN3O2/c24-18-5-3-6-19(22(18)25)29-12-10-28(11-13-29)15-17(26)8-9-27-23(30)21-14-16-4-1-2-7-20(16)31-21/h1-7,14,17H,8-13,15H2,(H,27,30)
InChIKeyLRBUVURCWWAQQT-UHFFFAOYSA-N
XLogP5.02
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide (CID 53248209) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide is O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide?
The InChIKey is LRBUVURCWWAQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O2/c24-18-5-3-6-19(22(18)25)29-12-10-28(11-13-29)15-17(26)8-9-27-23(30)21-14-16-4-1-2-7-20(16)31-21/h1-7,14,17H,8-13,15H2,(H,27,30).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 53248209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).