5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide

C18H21BrFN3O2 — CID 18578197

IUPAC5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide
SMILESCN1CCN(C(CNC(=O)c2ccc(Br)o2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21BrFN3O2/c1-22-8-10-23(11-9-22)15(13-2-4-14(20)5-3-13)12-21-18(24)16-6-7-17(19)25-16/h2-7,15H,8-12H2,1H3,(H,21,24)
InChIKeyCWHRWFMWDOFCAH-UHFFFAOYSA-N
MW410.29 g/mol
LogP2.90
Rot. Bonds5

About 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide

5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide (PubChem CID 18578197) has the molecular formula C18H21BrFN3O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide
PubChem CID18578197
Molecular FormulaC18H21BrFN3O2
Molecular Weight410.29 g/mol
Exact Mass409.08
IUPAC Name5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide
SMILESCN1CCN(C(CNC(=O)c2ccc(Br)o2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21BrFN3O2/c1-22-8-10-23(11-9-22)15(13-2-4-14(20)5-3-13)12-21-18(24)16-6-7-17(19)25-16/h2-7,15H,8-12H2,1H3,(H,21,24)
InChIKeyCWHRWFMWDOFCAH-UHFFFAOYSA-N
XLogP2.90
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide (CID 18578197) is 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide is CN1CCN(C(CNC(=O)c2ccc(Br)o2)c2ccc(F)cc2)CC1.
What is the InChIKey of 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is CWHRWFMWDOFCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2/c1-22-8-10-23(11-9-22)15(13-2-4-14(20)5-3-13)12-21-18(24)16-6-7-17(19)25-16/h2-7,15H,8-12H2,1H3,(H,21,24).
What are the key properties of 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide?
5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 410.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 18578197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).