1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine

C23H25F6N3 — CID 52953743

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
SMILESFC(F)(F)c1cccc(CN2CCC(C3CC(c4cccc(C(F)(F)F)c4)NN3)CC2)c1
InChIInChI=1S/C23H25F6N3/c24-22(25,26)18-5-1-3-15(11-18)14-32-9-7-16(8-10-32)20-13-21(31-30-20)17-4-2-6-19(12-17)23(27,28)29/h1-6,11-12,16,20-21,30-31H,7-10,13-14H2
InChIKeyHRXOHXUFYYATTR-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.54
Rot. Bonds4

About 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine

1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine (PubChem CID 52953743) has the molecular formula C23H25F6N3 and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
PubChem CID52953743
Molecular FormulaC23H25F6N3
Molecular Weight457.46 g/mol
Exact Mass457.20
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
SMILESFC(F)(F)c1cccc(CN2CCC(C3CC(c4cccc(C(F)(F)F)c4)NN3)CC2)c1
InChIInChI=1S/C23H25F6N3/c24-22(25,26)18-5-1-3-15(11-18)14-32-9-7-16(8-10-32)20-13-21(31-30-20)17-4-2-6-19(12-17)23(27,28)29/h1-6,11-12,16,20-21,30-31H,7-10,13-14H2
InChIKeyHRXOHXUFYYATTR-UHFFFAOYSA-N
XLogP5.54
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine (CID 52953743) is 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine is FC(F)(F)c1cccc(CN2CCC(C3CC(c4cccc(C(F)(F)F)c4)NN3)CC2)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine?
The InChIKey is HRXOHXUFYYATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N3/c24-22(25,26)18-5-1-3-15(11-18)14-32-9-7-16(8-10-32)20-13-21(31-30-20)17-4-2-6-19(12-17)23(27,28)29/h1-6,11-12,16,20-21,30-31H,7-10,13-14H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine?
1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine has a molecular weight of 457.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine is sourced from PubChem (CID 52953743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).