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

C22H30FN3O4S — CID 90115611

IUPAC5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)n1
InChIInChI=1S/C22H30FN3O4S/c1-14(2)21-24-22(30-25-21)26-8-6-15(7-9-26)19-10-17(19)13-29-12-16-4-5-18(11-20(16)23)31(3,27)28/h4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3/t17-,19+/m0/s1
InChIKeyCXAYQFMDBUKUOW-PKOBYXMFSA-N
MW451.56 g/mol
LogP3.80
Rot. Bonds8

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

5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 90115611) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID90115611
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)n1
InChIInChI=1S/C22H30FN3O4S/c1-14(2)21-24-22(30-25-21)26-8-6-15(7-9-26)19-10-17(19)13-29-12-16-4-5-18(11-20(16)23)31(3,27)28/h4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3/t17-,19+/m0/s1
InChIKeyCXAYQFMDBUKUOW-PKOBYXMFSA-N
XLogP3.80
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 90115611) is 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)n1.
What is the InChIKey of 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is CXAYQFMDBUKUOW-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-14(2)21-24-22(30-25-21)26-8-6-15(7-9-26)19-10-17(19)13-29-12-16-4-5-18(11-20(16)23)31(3,27)28/h4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 451.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 90115611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).