4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine

C20H24BrF3N4O — CID 69245459

IUPAC4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine
SMILESNc1c(Br)cc[n+]([O-])c1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H24BrF3N4O/c21-17-7-9-28(29)18(19(17)25)6-1-2-8-26-10-12-27(13-11-26)16-5-3-4-15(14-16)20(22,23)24/h3-5,7,9,14H,1-2,6,8,10-13,25H2
InChIKeyXMKCGSVYUWQYKN-UHFFFAOYSA-N
MW473.34 g/mol
LogP3.83
Rot. Bonds6

About 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine

4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine (PubChem CID 69245459) has the molecular formula C20H24BrF3N4O and a molecular weight of 473.34 g/mol. Its IUPAC name is 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine.

Molecular Properties

Compound Name4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine
PubChem CID69245459
Molecular FormulaC20H24BrF3N4O
Molecular Weight473.34 g/mol
Exact Mass472.11
IUPAC Name4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine
SMILESNc1c(Br)cc[n+]([O-])c1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H24BrF3N4O/c21-17-7-9-28(29)18(19(17)25)6-1-2-8-26-10-12-27(13-11-26)16-5-3-4-15(14-16)20(22,23)24/h3-5,7,9,14H,1-2,6,8,10-13,25H2
InChIKeyXMKCGSVYUWQYKN-UHFFFAOYSA-N
XLogP3.83
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine?
The IUPAC name of 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine (CID 69245459) is 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine.
What is the SMILES notation for 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine?
The canonical SMILES for 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine is Nc1c(Br)cc[n+]([O-])c1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine?
The InChIKey is XMKCGSVYUWQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrF3N4O/c21-17-7-9-28(29)18(19(17)25)6-1-2-8-26-10-12-27(13-11-26)16-5-3-4-15(14-16)20(22,23)24/h3-5,7,9,14H,1-2,6,8,10-13,25H2.
What are the key properties of 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine?
4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine has a molecular weight of 473.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine is sourced from PubChem (CID 69245459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).