1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C22H21F4N3 — CID 14198555

IUPAC1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFc1ccc(-c2ccc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]2)cc1
InChIInChI=1S/C22H21F4N3/c23-18-6-4-16(5-7-18)21-9-8-19(27-21)15-28-10-12-29(13-11-28)20-3-1-2-17(14-20)22(24,25)26/h1-9,14,27H,10-13,15H2
InChIKeyQLTKTGNZPRTRJR-UHFFFAOYSA-N
MW403.42 g/mol
LogP5.16
Rot. Bonds4

About 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 14198555) has the molecular formula C22H21F4N3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID14198555
Molecular FormulaC22H21F4N3
Molecular Weight403.42 g/mol
Exact Mass403.17
IUPAC Name1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFc1ccc(-c2ccc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]2)cc1
InChIInChI=1S/C22H21F4N3/c23-18-6-4-16(5-7-18)21-9-8-19(27-21)15-28-10-12-29(13-11-28)20-3-1-2-17(14-20)22(24,25)26/h1-9,14,27H,10-13,15H2
InChIKeyQLTKTGNZPRTRJR-UHFFFAOYSA-N
XLogP5.16
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 14198555) is 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is Fc1ccc(-c2ccc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]2)cc1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is QLTKTGNZPRTRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3/c23-18-6-4-16(5-7-18)21-9-8-19(27-21)15-28-10-12-29(13-11-28)20-3-1-2-17(14-20)22(24,25)26/h1-9,14,27H,10-13,15H2.
What are the key properties of 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 403.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 14198555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).