3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole

C21H28FN3O4S — CID 71473820

IUPAC3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCc1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1
InChIInChI=1S/C21H28FN3O4S/c1-3-20-23-21(29-24-20)25-8-6-15(7-9-25)17-11-16(17)13-28-12-14-4-5-19(18(22)10-14)30(2,26)27/h4-5,10,15-17H,3,6-9,11-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyMLGFSRDNRDLIFN-DLBZAZTESA-N
MW437.54 g/mol
LogP3.24
Rot. Bonds8

About 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole

3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 71473820) has the molecular formula C21H28FN3O4S and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID71473820
Molecular FormulaC21H28FN3O4S
Molecular Weight437.54 g/mol
Exact Mass437.18
IUPAC Name3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCc1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1
InChIInChI=1S/C21H28FN3O4S/c1-3-20-23-21(29-24-20)25-8-6-15(7-9-25)17-11-16(17)13-28-12-14-4-5-19(18(22)10-14)30(2,26)27/h4-5,10,15-17H,3,6-9,11-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyMLGFSRDNRDLIFN-DLBZAZTESA-N
XLogP3.24
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 71473820) is 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is CCc1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is MLGFSRDNRDLIFN-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28FN3O4S/c1-3-20-23-21(29-24-20)25-8-6-15(7-9-25)17-11-16(17)13-28-12-14-4-5-19(18(22)10-14)30(2,26)27/h4-5,10,15-17H,3,6-9,11-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 437.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71473820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).