4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide

C31H30F2N6O3S — CID 155213407

IUPAC4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C31H30F2N6O3S/c1-2-16-34-31(40)25-7-13-29(14-8-25)43(41,42)39-22-28(35-36-39)15-17-37-18-20-38(21-19-37)30(23-3-9-26(32)10-4-23)24-5-11-27(33)12-6-24/h1,3-14,22,30H,15-21H2,(H,34,40)
InChIKeyCTKOWMYHFLWGBX-UHFFFAOYSA-N
MW604.68 g/mol
LogP3.11
Rot. Bonds10

About 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide

4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide (PubChem CID 155213407) has the molecular formula C31H30F2N6O3S and a molecular weight of 604.68 g/mol. Its IUPAC name is 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
PubChem CID155213407
Molecular FormulaC31H30F2N6O3S
Molecular Weight604.68 g/mol
Exact Mass604.21
IUPAC Name4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C31H30F2N6O3S/c1-2-16-34-31(40)25-7-13-29(14-8-25)43(41,42)39-22-28(35-36-39)15-17-37-18-20-38(21-19-37)30(23-3-9-26(32)10-4-23)24-5-11-27(33)12-6-24/h1,3-14,22,30H,15-21H2,(H,34,40)
InChIKeyCTKOWMYHFLWGBX-UHFFFAOYSA-N
XLogP3.11
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1-benzyltriazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 168280187
N-benzyl-N-[2-(1-benzyltriazol-4-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 168292807
N-[(S)-(1-{2-Oxo-2-[(3-Sulfanylpropyl)amino]ethyl}-1h-1,2,3-Triazol-5-Yl)(Phenyl)methyl]-4-Sulfamoylbenzamide
CID 51371085
3,4-difluoro-N-[4-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]benzamide
CID 24823523
N-[[1-[(2S)-1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177402
N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 59552417
3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide
CID 129158469
1-[Bis(4-fluorophenyl)methyl]-4-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
CID 155213259
1-[Bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
CID 155213277
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213285
4-[5-(4-fluorophenyl)pyrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213377
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213630

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide (CID 155213407) is 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1.
What is the InChIKey of 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide?
The InChIKey is CTKOWMYHFLWGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O3S/c1-2-16-34-31(40)25-7-13-29(14-8-25)43(41,42)39-22-28(35-36-39)15-17-37-18-20-38(21-19-37)30(23-3-9-26(32)10-4-23)24-5-11-27(33)12-6-24/h1,3-14,22,30H,15-21H2,(H,34,40).
What are the key properties of 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide?
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide has a molecular weight of 604.68 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 155213407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).