1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium

C23H24F3N3+2 — CID 7210963

IUPAC1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium
SMILESFC(F)(F)c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH+]c1
InChIInChI=1S/C23H22F3N3/c24-23(25,26)20-11-12-21(27-17-20)28-13-15-29(16-14-28)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,22H,13-16H2/p+2
InChIKeyFSNKLSZYTXJEMK-UHFFFAOYSA-P
MW399.46 g/mol
LogP3.01
Rot. Bonds4

About 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium

1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium (PubChem CID 7210963) has the molecular formula C23H24F3N3+2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium.

Molecular Properties

Compound Name1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium
PubChem CID7210963
Molecular FormulaC23H24F3N3+2
Molecular Weight399.46 g/mol
Exact Mass399.19
IUPAC Name1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium
SMILESFC(F)(F)c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH+]c1
InChIInChI=1S/C23H22F3N3/c24-23(25,26)20-11-12-21(27-17-20)28-13-15-29(16-14-28)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,22H,13-16H2/p+2
InChIKeyFSNKLSZYTXJEMK-UHFFFAOYSA-P
XLogP3.01
TPSA21.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium?
The IUPAC name of 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium (CID 7210963) is 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium.
What is the SMILES notation for 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium?
The canonical SMILES for 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium is FC(F)(F)c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH+]c1.
What is the InChIKey of 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium?
The InChIKey is FSNKLSZYTXJEMK-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H22F3N3/c24-23(25,26)20-11-12-21(27-17-20)28-13-15-29(16-14-28)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,22H,13-16H2/p+2.
What are the key properties of 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium?
1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium has a molecular weight of 399.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium is sourced from PubChem (CID 7210963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).