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

C22H28FN3O4S — CID 90115908

IUPAC3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C4CC4)no3)CC2)cc1F
InChIInChI=1S/C22H28FN3O4S/c1-31(27,28)20-5-2-14(10-19(20)23)12-29-13-17-11-18(17)15-6-8-26(9-7-15)22-24-21(25-30-22)16-3-4-16/h2,5,10,15-18H,3-4,6-9,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyYQWLFUFWOFDORF-ZWKOTPCHSA-N
MW449.55 g/mol
LogP3.56
Rot. Bonds8

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

3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 90115908) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID90115908
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C4CC4)no3)CC2)cc1F
InChIInChI=1S/C22H28FN3O4S/c1-31(27,28)20-5-2-14(10-19(20)23)12-29-13-17-11-18(17)15-6-8-26(9-7-15)22-24-21(25-30-22)16-3-4-16/h2,5,10,15-18H,3-4,6-9,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyYQWLFUFWOFDORF-ZWKOTPCHSA-N
XLogP3.56
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 90115908) is 3-cyclopropyl-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-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C4CC4)no3)CC2)cc1F.
What is the InChIKey of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is YQWLFUFWOFDORF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-31(27,28)20-5-2-14(10-19(20)23)12-29-13-17-11-18(17)15-6-8-26(9-7-15)22-24-21(25-30-22)16-3-4-16/h2,5,10,15-18H,3-4,6-9,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 449.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90115908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).