1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C28H27F3N4 — CID 10322750

IUPAC1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1-c1ccccn1
InChIInChI=1S/C28H27F3N4/c1-21-23(18-26(22-8-3-2-4-9-22)35(21)27-12-5-6-13-32-27)20-33-14-16-34(17-15-33)25-11-7-10-24(19-25)28(29,30)31/h2-13,18-19H,14-17,20H2,1H3
InChIKeyWKHUFJAHUOBXFV-UHFFFAOYSA-N
MW476.55 g/mol
LogP6.19
Rot. Bonds5

About 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 10322750) has the molecular formula C28H27F3N4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID10322750
Molecular FormulaC28H27F3N4
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1-c1ccccn1
InChIInChI=1S/C28H27F3N4/c1-21-23(18-26(22-8-3-2-4-9-22)35(21)27-12-5-6-13-32-27)20-33-14-16-34(17-15-33)25-11-7-10-24(19-25)28(29,30)31/h2-13,18-19H,14-17,20H2,1H3
InChIKeyWKHUFJAHUOBXFV-UHFFFAOYSA-N
XLogP6.19
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 10322750) is 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1-c1ccccn1.
What is the InChIKey of 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is WKHUFJAHUOBXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4/c1-21-23(18-26(22-8-3-2-4-9-22)35(21)27-12-5-6-13-32-27)20-33-14-16-34(17-15-33)25-11-7-10-24(19-25)28(29,30)31/h2-13,18-19H,14-17,20H2,1H3.
What are the key properties of 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 476.55 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 10322750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).