1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine

C27H24ClFN4S — CID 127048166

IUPAC1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine
SMILESFc1ccc(-c2cn(C(CN3CCCCC3)c3ccc4sc5ccccc5c4c3)nn2)c(Cl)c1
InChIInChI=1S/C27H24ClFN4S/c28-23-15-19(29)9-10-21(23)24-16-33(31-30-24)25(17-32-12-4-1-5-13-32)18-8-11-27-22(14-18)20-6-2-3-7-26(20)34-27/h2-3,6-11,14-16,25H,1,4-5,12-13,17H2
InChIKeyGYHGQTUMGRWZLT-UHFFFAOYSA-N
MW491.04 g/mol
LogP7.18
Rot. Bonds5

About 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine

1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine (PubChem CID 127048166) has the molecular formula C27H24ClFN4S and a molecular weight of 491.04 g/mol. Its IUPAC name is 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine
PubChem CID127048166
Molecular FormulaC27H24ClFN4S
Molecular Weight491.04 g/mol
Exact Mass490.14
IUPAC Name1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine
SMILESFc1ccc(-c2cn(C(CN3CCCCC3)c3ccc4sc5ccccc5c4c3)nn2)c(Cl)c1
InChIInChI=1S/C27H24ClFN4S/c28-23-15-19(29)9-10-21(23)24-16-33(31-30-24)25(17-32-12-4-1-5-13-32)18-8-11-27-22(14-18)20-6-2-3-7-26(20)34-27/h2-3,6-11,14-16,25H,1,4-5,12-13,17H2
InChIKeyGYHGQTUMGRWZLT-UHFFFAOYSA-N
XLogP7.18
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine?
The IUPAC name of 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine (CID 127048166) is 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine.
What is the SMILES notation for 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine?
The canonical SMILES for 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine is Fc1ccc(-c2cn(C(CN3CCCCC3)c3ccc4sc5ccccc5c4c3)nn2)c(Cl)c1.
What is the InChIKey of 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine?
The InChIKey is GYHGQTUMGRWZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4S/c28-23-15-19(29)9-10-21(23)24-16-33(31-30-24)25(17-32-12-4-1-5-13-32)18-8-11-27-22(14-18)20-6-2-3-7-26(20)34-27/h2-3,6-11,14-16,25H,1,4-5,12-13,17H2.
What are the key properties of 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine?
1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine has a molecular weight of 491.04 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-chloro-4-fluorophenyl)triazol-1-yl]-2-dibenzothiophen-2-ylethyl]piperidine is sourced from PubChem (CID 127048166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).