[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate

C37H34F3N3O4S — CID 86641760

IUPAC[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C37H34F3N3O4S/c1-27-23-34(35(30-13-7-3-8-14-30)43(27)31-15-9-4-10-16-31)36(44)42-22-21-41(25-29-11-5-2-6-12-29)26-32(42)24-28-17-19-33(20-18-28)47-48(45,46)37(38,39)40/h2-20,23,32H,21-22,24-26H2,1H3
InChIKeyISASDSWKVNXXFG-UHFFFAOYSA-N
MW673.76 g/mol
LogP7.25
Rot. Bonds9

About [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate

[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 86641760) has the molecular formula C37H34F3N3O4S and a molecular weight of 673.76 g/mol. Its IUPAC name is [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID86641760
Molecular FormulaC37H34F3N3O4S
Molecular Weight673.76 g/mol
Exact Mass673.22
IUPAC Name[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C37H34F3N3O4S/c1-27-23-34(35(30-13-7-3-8-14-30)43(27)31-15-9-4-10-16-31)36(44)42-22-21-41(25-29-11-5-2-6-12-29)26-32(42)24-28-17-19-33(20-18-28)47-48(45,46)37(38,39)40/h2-20,23,32H,21-22,24-26H2,1H3
InChIKeyISASDSWKVNXXFG-UHFFFAOYSA-N
XLogP7.25
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.76
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
CID 59324596
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
CID 90789591
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
CID 69266587
[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
CID 59325096
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide
CID 70313650
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid
CID 143526739
N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide
CID 59325185
2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
CID 68665139
[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone
CID 59324495

Frequently Asked Questions

What is the IUPAC name of [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate (CID 86641760) is [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate is Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ISASDSWKVNXXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O4S/c1-27-23-34(35(30-13-7-3-8-14-30)43(27)31-15-9-4-10-16-31)36(44)42-22-21-41(25-29-11-5-2-6-12-29)26-32(42)24-28-17-19-33(20-18-28)47-48(45,46)37(38,39)40/h2-20,23,32H,21-22,24-26H2,1H3.
What are the key properties of [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate?
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 673.76 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86641760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).