1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine

C29H27F2N5O2S — CID 155213277

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
SMILESC#Cc1ccc(S(=O)(=O)n2ncc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C29H27F2N5O2S/c1-2-22-3-13-28(14-4-22)39(37,38)36-32-21-27(33-36)15-16-34-17-19-35(20-18-34)29(23-5-9-25(30)10-6-23)24-7-11-26(31)12-8-24/h1,3-14,21,29H,15-20H2
InChIKeyGWBAXKJQHZTYSP-UHFFFAOYSA-N
MW547.63 g/mol
LogP3.72
Rot. Bonds8

About 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine

1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine (PubChem CID 155213277) has the molecular formula C29H27F2N5O2S and a molecular weight of 547.63 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
PubChem CID155213277
Molecular FormulaC29H27F2N5O2S
Molecular Weight547.63 g/mol
Exact Mass547.19
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
SMILESC#Cc1ccc(S(=O)(=O)n2ncc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C29H27F2N5O2S/c1-2-22-3-13-28(14-4-22)39(37,38)36-32-21-27(33-36)15-16-34-17-19-35(20-18-34)29(23-5-9-25(30)10-6-23)24-7-11-26(31)12-8-24/h1,3-14,21,29H,15-20H2
InChIKeyGWBAXKJQHZTYSP-UHFFFAOYSA-N
XLogP3.72
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(4-Ethylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172446816
1-[4-(Trifluoromethyl)phenyl]sulfonyl-4-[3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propyl]piperazine
CID 172448202
1-[3-[4-(4-Methylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172452235
4-[Bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 155213258
1-[Bis(4-fluorophenyl)methyl]-4-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
CID 155213259
4-[Bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 155213260
4-[Bis(4-fluorophenyl)methylidene]-1-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 155213276
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213285
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213407
4-[Bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 162517847
4-[Bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-fluorophenyl)sulfonyltriazol-4-yl]ethyl]piperidine
CID 167477164
1-[Bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
CID 167477180

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine (CID 155213277) is 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine is C#Cc1ccc(S(=O)(=O)n2ncc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine?
The InChIKey is GWBAXKJQHZTYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2S/c1-2-22-3-13-28(14-4-22)39(37,38)36-32-21-27(33-36)15-16-34-17-19-35(20-18-34)29(23-5-9-25(30)10-6-23)24-7-11-26(31)12-8-24/h1,3-14,21,29H,15-20H2.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine?
1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine has a molecular weight of 547.63 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine is sourced from PubChem (CID 155213277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).