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

C21H23FN4 — CID 20541186

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine
SMILESFc1ccc(N2CCN(C3=NC4CCCc5cccc(c54)N3)CC2)cc1
InChIInChI=1S/C21H23FN4/c22-16-7-9-17(10-8-16)25-11-13-26(14-12-25)21-23-18-5-1-3-15-4-2-6-19(24-21)20(15)18/h1,3,5,7-10,19H,2,4,6,11-14H2,(H,23,24)
InChIKeyXPFWQHSBFUSMSD-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.81
Rot. Bonds1

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

2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine (PubChem CID 20541186) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine
PubChem CID20541186
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine
SMILESFc1ccc(N2CCN(C3=NC4CCCc5cccc(c54)N3)CC2)cc1
InChIInChI=1S/C21H23FN4/c22-16-7-9-17(10-8-16)25-11-13-26(14-12-25)21-23-18-5-1-3-15-4-2-6-19(24-21)20(15)18/h1,3,5,7-10,19H,2,4,6,11-14H2,(H,23,24)
InChIKeyXPFWQHSBFUSMSD-UHFFFAOYSA-N
XLogP3.81
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine (CID 20541186) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine is Fc1ccc(N2CCN(C3=NC4CCCc5cccc(c54)N3)CC2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine?
The InChIKey is XPFWQHSBFUSMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4/c22-16-7-9-17(10-8-16)25-11-13-26(14-12-25)21-23-18-5-1-3-15-4-2-6-19(24-21)20(15)18/h1,3,5,7-10,19H,2,4,6,11-14H2,(H,23,24).
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine?
2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine has a molecular weight of 350.44 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine is sourced from PubChem (CID 20541186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).