4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one

C15H21F4N3O2 — CID 135371006

IUPAC4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(CN2CCC(F)(F)CC2)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C15H21F4N3O2/c16-14(17)3-1-11(2-4-14)9-22-12(20-24-13(22)23)10-21-7-5-15(18,19)6-8-21/h11H,1-10H2
InChIKeyBNLDULZADIIJRN-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.89
Rot. Bonds4

About 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one

4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135371006) has the molecular formula C15H21F4N3O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135371006
Molecular FormulaC15H21F4N3O2
Molecular Weight351.34 g/mol
Exact Mass351.16
IUPAC Name4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(CN2CCC(F)(F)CC2)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C15H21F4N3O2/c16-14(17)3-1-11(2-4-14)9-22-12(20-24-13(22)23)10-21-7-5-15(18,19)6-8-21/h11H,1-10H2
InChIKeyBNLDULZADIIJRN-UHFFFAOYSA-N
XLogP2.89
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one (CID 135371006) is 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(CN2CCC(F)(F)CC2)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is BNLDULZADIIJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N3O2/c16-14(17)3-1-11(2-4-14)9-22-12(20-24-13(22)23)10-21-7-5-15(18,19)6-8-21/h11H,1-10H2.
What are the key properties of 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one?
4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 351.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)methyl]-3-[(4,4-difluoropiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135371006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).