3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole

C24H32FN3O4S — CID 71720494

IUPAC3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCC(C)(F)c1noc(N2CCC(COC3CC=C(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1
InChIInChI=1S/C24H32FN3O4S/c1-24(2,25)22-26-23(32-27-22)28-14-12-17(13-15-28)16-31-20-8-4-18(5-9-20)19-6-10-21(11-7-19)33(3,29)30/h4,6-7,10-11,17,20H,5,8-9,12-16H2,1-3H3
InChIKeyHLPVLPUZXPYKCD-UHFFFAOYSA-N
MW477.60 g/mol
LogP4.55
Rot. Bonds7

About 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole

3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 71720494) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID71720494
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCC(C)(F)c1noc(N2CCC(COC3CC=C(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1
InChIInChI=1S/C24H32FN3O4S/c1-24(2,25)22-26-23(32-27-22)28-14-12-17(13-15-28)16-31-20-8-4-18(5-9-20)19-6-10-21(11-7-19)33(3,29)30/h4,6-7,10-11,17,20H,5,8-9,12-16H2,1-3H3
InChIKeyHLPVLPUZXPYKCD-UHFFFAOYSA-N
XLogP4.55
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 71720494) is 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole is CC(C)(F)c1noc(N2CCC(COC3CC=C(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is HLPVLPUZXPYKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-24(2,25)22-26-23(32-27-22)28-14-12-17(13-15-28)16-31-20-8-4-18(5-9-20)19-6-10-21(11-7-19)33(3,29)30/h4,6-7,10-11,17,20H,5,8-9,12-16H2,1-3H3.
What are the key properties of 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole?
3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 477.60 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71720494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).