3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C25H27F4N5O — CID 70307987

IUPAC3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1ccc(C2(c3noc(CN4CCN(c5cccc(C(F)(F)F)n5)CC4)n3)CCCCC2)cc1
InChIInChI=1S/C25H27F4N5O/c26-19-9-7-18(8-10-19)24(11-2-1-3-12-24)23-31-22(35-32-23)17-33-13-15-34(16-14-33)21-6-4-5-20(30-21)25(27,28)29/h4-10H,1-3,11-17H2
InChIKeyXIDYSJBWIYHRRX-UHFFFAOYSA-N
MW489.52 g/mol
LogP5.19
Rot. Bonds5

About 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 70307987) has the molecular formula C25H27F4N5O and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID70307987
Molecular FormulaC25H27F4N5O
Molecular Weight489.52 g/mol
Exact Mass489.22
IUPAC Name3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1ccc(C2(c3noc(CN4CCN(c5cccc(C(F)(F)F)n5)CC4)n3)CCCCC2)cc1
InChIInChI=1S/C25H27F4N5O/c26-19-9-7-18(8-10-19)24(11-2-1-3-12-24)23-31-22(35-32-23)17-33-13-15-34(16-14-33)21-6-4-5-20(30-21)25(27,28)29/h4-10H,1-3,11-17H2
InChIKeyXIDYSJBWIYHRRX-UHFFFAOYSA-N
XLogP5.19
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 70307987) is 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Fc1ccc(C2(c3noc(CN4CCN(c5cccc(C(F)(F)F)n5)CC4)n3)CCCCC2)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is XIDYSJBWIYHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O/c26-19-9-7-18(8-10-19)24(11-2-1-3-12-24)23-31-22(35-32-23)17-33-13-15-34(16-14-33)21-6-4-5-20(30-21)25(27,28)29/h4-10H,1-3,11-17H2.
What are the key properties of 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 489.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)cyclohexyl]-5-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 70307987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).