5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide

C22H22BrFN3O2+ — CID 2213842

IUPAC5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C22H21BrFN3O2/c23-21-10-9-20(29-21)22(28)25-17-5-7-18(8-6-17)27-13-11-26(12-14-27)15-16-3-1-2-4-19(16)24/h1-10H,11-15H2,(H,25,28)/p+1
InChIKeyWICLGZZCXDJTIL-UHFFFAOYSA-O
MW459.34 g/mol
LogP3.34
Rot. Bonds5

About 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide (PubChem CID 2213842) has the molecular formula C22H22BrFN3O2+ and a molecular weight of 459.34 g/mol. Its IUPAC name is 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide
PubChem CID2213842
Molecular FormulaC22H22BrFN3O2+
Molecular Weight459.34 g/mol
Exact Mass458.09
IUPAC Name5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C22H21BrFN3O2/c23-21-10-9-20(29-21)22(28)25-17-5-7-18(8-6-17)27-13-11-26(12-14-27)15-16-3-1-2-4-19(16)24/h1-10H,11-15H2,(H,25,28)/p+1
InChIKeyWICLGZZCXDJTIL-UHFFFAOYSA-O
XLogP3.34
TPSA49.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
CID 6965904
3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide
CID 2213937
4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801028
5-bromo-N-(4-phenylphenyl)furan-2-carboxamide
CID 6624475
5-bromo-N-[4-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]phenyl]furan-2-carboxamide
CID 55951161
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide
CID 9142749
5-bromo-N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310818
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
N-[4-(4-benzylpiperidin-1-yl)phenyl]furan-2-carboxamide
CID 112985405
5-bromo-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 973213
5-bromo-N-(4-phenyldiazenylphenyl)furan-2-carboxamide
CID 3406026

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide (CID 2213842) is 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is WICLGZZCXDJTIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21BrFN3O2/c23-21-10-9-20(29-21)22(28)25-17-5-7-18(8-6-17)27-13-11-26(12-14-27)15-16-3-1-2-4-19(16)24/h1-10H,11-15H2,(H,25,28)/p+1.
What are the key properties of 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 459.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 2213842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).