3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole

C21H27F3N4O3S — CID 129309899

IUPAC3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESCS(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3noc(CCC(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C21H27F3N4O3S/c1-32(29)16-2-3-18(25-13-16)30-11-7-15-12-17(15)14-5-9-28(10-6-14)20-26-19(31-27-20)4-8-21(22,23)24/h2-3,13-15,17H,4-12H2,1H3/t15-,17-,32?/m1/s1
InChIKeyDGYUTLDAFRRFES-WZKSAONQSA-N
MW472.53 g/mol
LogP4.02
Rot. Bonds9

About 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole

3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 129309899) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID129309899
Molecular FormulaC21H27F3N4O3S
Molecular Weight472.53 g/mol
Exact Mass472.18
IUPAC Name3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESCS(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3noc(CCC(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C21H27F3N4O3S/c1-32(29)16-2-3-18(25-13-16)30-11-7-15-12-17(15)14-5-9-28(10-6-14)20-26-19(31-27-20)4-8-21(22,23)24/h2-3,13-15,17H,4-12H2,1H3/t15-,17-,32?/m1/s1
InChIKeyDGYUTLDAFRRFES-WZKSAONQSA-N
XLogP4.02
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 129309899) is 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is CS(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3noc(CCC(F)(F)F)n3)CC2)nc1.
What is the InChIKey of 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is DGYUTLDAFRRFES-WZKSAONQSA-N. The full InChI is InChI=1S/C21H27F3N4O3S/c1-32(29)16-2-3-18(25-13-16)30-11-7-15-12-17(15)14-5-9-28(10-6-14)20-26-19(31-27-20)4-8-21(22,23)24/h2-3,13-15,17H,4-12H2,1H3/t15-,17-,32?/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 472.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 129309899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).