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

C29H28F2N4O2S — CID 175856258

IUPAC2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN3CCCCC3=C(c3ccc(F)cc3)c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C29H28F2N4O2S/c1-21-5-15-27(16-6-21)38(36,37)35-20-26(32-33-35)17-19-34-18-3-2-4-28(34)29(22-7-11-24(30)12-8-22)23-9-13-25(31)14-10-23/h5-16,20H,2-4,17-19H2,1H3
InChIKeyVOUGTJUCUSTRKC-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.59
Rot. Bonds7

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

2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine (PubChem CID 175856258) has the molecular formula C29H28F2N4O2S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
PubChem CID175856258
Molecular FormulaC29H28F2N4O2S
Molecular Weight534.63 g/mol
Exact Mass534.19
IUPAC Name2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN3CCCCC3=C(c3ccc(F)cc3)c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C29H28F2N4O2S/c1-21-5-15-27(16-6-21)38(36,37)35-20-26(32-33-35)17-19-34-18-3-2-4-28(34)29(22-7-11-24(30)12-8-22)23-9-13-25(31)14-10-23/h5-16,20H,2-4,17-19H2,1H3
InChIKeyVOUGTJUCUSTRKC-UHFFFAOYSA-N
XLogP5.59
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 ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The IUPAC name of 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine (CID 175856258) is 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine is Cc1ccc(S(=O)(=O)n2cc(CCN3CCCCC3=C(c3ccc(F)cc3)c3ccc(F)cc3)nn2)cc1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
The InChIKey is VOUGTJUCUSTRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O2S/c1-21-5-15-27(16-6-21)38(36,37)35-20-26(32-33-35)17-19-34-18-3-2-4-28(34)29(22-7-11-24(30)12-8-22)23-9-13-25(31)14-10-23/h5-16,20H,2-4,17-19H2,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine?
2-[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 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methylidene]-1-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperidine is sourced from PubChem (CID 175856258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).