4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine

C29H30F2N4O2S — CID 162517847

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

4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine (PubChem CID 162517847) has the molecular formula C29H30F2N4O2S and a molecular weight of 536.65 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine.

Molecular Properties

• Compound Name: 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine
• PubChem CID: 162517847
• Molecular Formula: C29H30F2N4O2S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine
• SMILES: CC1(S(=O)(=O)n2cc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)C=CC=CC1
• InChI: InChI=1S/C29H30F2N4O2S/c1-29(16-3-2-4-17-29)38(36,37)35-21-27(32-33-35)15-20-34-18-13-24(14-19-34)28(22-5-9-25(30)10-6-22)23-7-11-26(31)12-8-23/h2-12,16,21H,13-15,17-20H2,1H3
• InChIKey: ZTDIUZIULFPGRO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine?

The IUPAC name of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine (CID 162517847) is 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine.

What is the SMILES notation for 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine?

The canonical SMILES for 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine is CC1(S(=O)(=O)n2cc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)C=CC=CC1.

What is the InChIKey of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine?

The InChIKey is ZTDIUZIULFPGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O2S/c1-29(16-3-2-4-17-29)38(36,37)35-21-27(32-33-35)15-20-34-18-13-24(14-19-34)28(22-5-9-25(30)10-6-22)23-7-11-26(31)12-8-23/h2-12,16,21H,13-15,17-20H2,1H3.

What are the key properties of 4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine?

4-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine has a molecular weight of 536.65 g/mol, XLogP of 5.15, 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-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyltriazol-4-yl]ethyl]piperidine is sourced from PubChem (CID 162517847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).