5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride

C16H26ClF2N3O — CID 170621538

IUPAC5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)C1(c2noc(C3CCC(F)(F)CC3)n2)CCNCC1.Cl
InChIInChI=1S/C16H25F2N3O.ClH/c1-11(2)15(7-9-19-10-8-15)14-20-13(22-21-14)12-3-5-16(17,18)6-4-12;/h11-12,19H,3-10H2,1-2H3;1H
InChIKeyHGJNTURYDZVRQV-UHFFFAOYSA-N
MW349.85 g/mol
LogP4.06
Rot. Bonds3

About 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride

5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 170621538) has the molecular formula C16H26ClF2N3O and a molecular weight of 349.85 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID170621538
Molecular FormulaC16H26ClF2N3O
Molecular Weight349.85 g/mol
Exact Mass349.17
IUPAC Name5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)C1(c2noc(C3CCC(F)(F)CC3)n2)CCNCC1.Cl
InChIInChI=1S/C16H25F2N3O.ClH/c1-11(2)15(7-9-19-10-8-15)14-20-13(22-21-14)12-3-5-16(17,18)6-4-12;/h11-12,19H,3-10H2,1-2H3;1H
InChIKeyHGJNTURYDZVRQV-UHFFFAOYSA-N
XLogP4.06
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride (CID 170621538) is 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride is CC(C)C1(c2noc(C3CCC(F)(F)CC3)n2)CCNCC1.Cl.
What is the InChIKey of 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is HGJNTURYDZVRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O.ClH/c1-11(2)15(7-9-19-10-8-15)14-20-13(22-21-14)12-3-5-16(17,18)6-4-12;/h11-12,19H,3-10H2,1-2H3;1H.
What are the key properties of 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride?
5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 349.85 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorocyclohexyl)-3-(4-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 170621538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).