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

C16H19F2N3O2 — CID 135371017

IUPAC4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one
SMILESCc1ncccc1Cc1noc(=O)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C16H19F2N3O2/c1-11-13(3-2-8-19-11)9-14-20-23-15(22)21(14)10-12-4-6-16(17,18)7-5-12/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyJSCDLXAMMSDHBR-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.96
Rot. Bonds4

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

4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135371017) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135371017
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one
SMILESCc1ncccc1Cc1noc(=O)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C16H19F2N3O2/c1-11-13(3-2-8-19-11)9-14-20-23-15(22)21(14)10-12-4-6-16(17,18)7-5-12/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyJSCDLXAMMSDHBR-UHFFFAOYSA-N
XLogP2.96
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.96
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-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one (CID 135371017) is 4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one is Cc1ncccc1Cc1noc(=O)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is JSCDLXAMMSDHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-11-13(3-2-8-19-11)9-14-20-23-15(22)21(14)10-12-4-6-16(17,18)7-5-12/h2-3,8,12H,4-7,9-10H2,1H3.
What are the key properties of 4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one?
4-[(4,4-difluorocyclohexyl)methyl]-3-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 323.34 g/mol, XLogP of 2.96, 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-[(2-methyl-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135371017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).