4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine

C29H28F2N4O2S — CID 155213258

IUPAC4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C29H28F2N4O2S/c1-21-2-12-28(13-3-21)38(36,37)35-20-27(32-33-35)16-19-34-17-14-24(15-18-34)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h2-13,20H,14-19H2,1H3
InChIKeyDPIGVFJAGPUEPX-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.24
Rot. Bonds7

About 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine

4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine (PubChem CID 155213258) has the molecular formula C29H28F2N4O2S and a molecular weight of 534.63 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
PubChem CID155213258
Molecular FormulaC29H28F2N4O2S
Molecular Weight534.63 g/mol
Exact Mass534.19
IUPAC Name4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C29H28F2N4O2S/c1-21-2-12-28(13-3-21)38(36,37)35-20-27(32-33-35)16-19-34-17-14-24(15-18-34)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h2-13,20H,14-19H2,1H3
InChIKeyDPIGVFJAGPUEPX-UHFFFAOYSA-N
XLogP5.24
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[2-(2,5-Difluorophenyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 142732057
4-(5-Fluoro-2-phenylphenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 142732089
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
1-[Bis(4-fluorophenyl)methyl]-4-[2-[2-(4-ethynylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
CID 155213277
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 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine (CID 155213258) is 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The canonical SMILES for 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine is Cc1ccc(S(=O)(=O)n2cc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The InChIKey is DPIGVFJAGPUEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O2S/c1-21-2-12-28(13-3-21)38(36,37)35-20-27(32-33-35)16-19-34-17-14-24(15-18-34)29(22-4-8-25(30)9-5-22)23-6-10-26(31)11-7-23/h2-13,20H,14-19H2,1H3.
What are the key properties of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine has a molecular weight of 534.63 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine is sourced from PubChem (CID 155213258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).