2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile

C21H19F3N4O2S — CID 17399192

IUPAC2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cn2ccccc12
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)18-5-1-2-7-20(18)31(29,30)28-11-9-26(10-12-28)14-16-15-27-8-4-3-6-19(27)17(16)13-25/h1-8,15H,9-12,14H2
InChIKeyTUBZVJGZMFTGSQ-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.34
Rot. Bonds4

About 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile

2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 17399192) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID17399192
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cn2ccccc12
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)18-5-1-2-7-20(18)31(29,30)28-11-9-26(10-12-28)14-16-15-27-8-4-3-6-19(27)17(16)13-25/h1-8,15H,9-12,14H2
InChIKeyTUBZVJGZMFTGSQ-UHFFFAOYSA-N
XLogP3.34
TPSA68.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24680083
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 16582156
2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17472695
2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
CID 62653943
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 95610800
(2R)-2-methyl-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 8689830
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17489935
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24674723
1-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30990917
2-[(2,5-dioxopyrrolidin-1-yl)methyl]indolizine-1-carbonitrile
CID 75402499
2-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 78877289
ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
CID 51322364

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile (CID 17399192) is 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile is N#Cc1c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cn2ccccc12.
What is the InChIKey of 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is TUBZVJGZMFTGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)18-5-1-2-7-20(18)31(29,30)28-11-9-26(10-12-28)14-16-15-27-8-4-3-6-19(27)17(16)13-25/h1-8,15H,9-12,14H2.
What are the key properties of 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 448.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 17399192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).