5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide

C26H26F4N4O4S — CID 134083283

IUPAC5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C26H26F4N4O4S/c1-17-21(25(31)36)14-23(34(17)15-18-4-2-3-5-22(18)26(28,29)30)24(35)16-32-10-12-33(13-11-32)39(37,38)20-8-6-19(27)7-9-20/h2-9,14H,10-13,15-16H2,1H3,(H2,31,36)
InChIKeyVTHRGFKTRRFQJG-UHFFFAOYSA-N
MW566.58 g/mol
LogP3.29
Rot. Bonds8

About 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide

5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 134083283) has the molecular formula C26H26F4N4O4S and a molecular weight of 566.58 g/mol. Its IUPAC name is 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
PubChem CID134083283
Molecular FormulaC26H26F4N4O4S
Molecular Weight566.58 g/mol
Exact Mass566.16
IUPAC Name5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C26H26F4N4O4S/c1-17-21(25(31)36)14-23(34(17)15-18-4-2-3-5-22(18)26(28,29)30)24(35)16-32-10-12-33(13-11-32)39(37,38)20-8-6-19(27)7-9-20/h2-9,14H,10-13,15-16H2,1H3,(H2,31,36)
InChIKeyVTHRGFKTRRFQJG-UHFFFAOYSA-N
XLogP3.29
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134083294
5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083318
1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
CID 134083273
1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8688221
2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083306
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8688511
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
CID 63336604
oxalic acid;N-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902908
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812
N-(2,6-diethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200333

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide (CID 134083283) is 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is VTHRGFKTRRFQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O4S/c1-17-21(25(31)36)14-23(34(17)15-18-4-2-3-5-22(18)26(28,29)30)24(35)16-32-10-12-33(13-11-32)39(37,38)20-8-6-19(27)7-9-20/h2-9,14H,10-13,15-16H2,1H3,(H2,31,36).
What are the key properties of 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 566.58 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134083283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).