1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine

C24H26F3N3 — CID 1277305

IUPAC1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine
SMILESCc1cc(CN2CCN(c3ccccc3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3/c1-18-15-20(17-28-11-13-29(14-12-28)22-8-4-3-5-9-22)19(2)30(18)23-10-6-7-21(16-23)24(25,26)27/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyXVRZJRLCQKYZRZ-UHFFFAOYSA-N
MW413.49 g/mol
LogP5.44
Rot. Bonds4

About 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine

1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine (PubChem CID 1277305) has the molecular formula C24H26F3N3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine
PubChem CID1277305
Molecular FormulaC24H26F3N3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine
SMILESCc1cc(CN2CCN(c3ccccc3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3/c1-18-15-20(17-28-11-13-29(14-12-28)22-8-4-3-5-9-22)19(2)30(18)23-10-6-7-21(16-23)24(25,26)27/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyXVRZJRLCQKYZRZ-UHFFFAOYSA-N
XLogP5.44
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methyl-5-phenyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 10322750
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
CID 91269374
1-[(2-chloro-4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 22199130
1-(anthracen-9-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2244842
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
CID 143132982
1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3867916

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine (CID 1277305) is 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine is Cc1cc(CN2CCN(c3ccccc3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine?
The InChIKey is XVRZJRLCQKYZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3/c1-18-15-20(17-28-11-13-29(14-12-28)22-8-4-3-5-9-22)19(2)30(18)23-10-6-7-21(16-23)24(25,26)27/h3-10,15-16H,11-14,17H2,1-2H3.
What are the key properties of 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine?
1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine has a molecular weight of 413.49 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine is sourced from PubChem (CID 1277305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).