2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine

C22H23F3N4 — CID 20541281

IUPAC2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine
SMILESFC(F)(F)c1cccc(N2CCN(C3=NC4CCCc5cccc(c54)N3)CC2)c1
InChIInChI=1S/C22H23F3N4/c23-22(24,25)16-6-3-7-17(14-16)28-10-12-29(13-11-28)21-26-18-8-1-4-15-5-2-9-19(27-21)20(15)18/h1,3-4,6-8,14,19H,2,5,9-13H2,(H,26,27)
InChIKeySKKDHIURXPPYPV-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.69
Rot. Bonds1

About 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine (PubChem CID 20541281) has the molecular formula C22H23F3N4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine
PubChem CID20541281
Molecular FormulaC22H23F3N4
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine
SMILESFC(F)(F)c1cccc(N2CCN(C3=NC4CCCc5cccc(c54)N3)CC2)c1
InChIInChI=1S/C22H23F3N4/c23-22(24,25)16-6-3-7-17(14-16)28-10-12-29(13-11-28)21-26-18-8-1-4-15-5-2-9-19(27-21)20(15)18/h1,3-4,6-8,14,19H,2,5,9-13H2,(H,26,27)
InChIKeySKKDHIURXPPYPV-UHFFFAOYSA-N
XLogP4.69
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine (CID 20541281) is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine is FC(F)(F)c1cccc(N2CCN(C3=NC4CCCc5cccc(c54)N3)CC2)c1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine?
The InChIKey is SKKDHIURXPPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4/c23-22(24,25)16-6-3-7-17(14-16)28-10-12-29(13-11-28)21-26-18-8-1-4-15-5-2-9-19(27-21)20(15)18/h1,3-4,6-8,14,19H,2,5,9-13H2,(H,26,27).
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine?
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine has a molecular weight of 400.45 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine is sourced from PubChem (CID 20541281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).