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

C20H27FN4O4S — CID 70856306

IUPAC5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCc1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)CF)cn3)CC2)no1
InChIInChI=1S/C20H27FN4O4S/c1-2-18-23-20(24-29-18)25-8-5-14(6-9-25)17-11-15(17)7-10-28-19-4-3-16(12-22-19)30(26,27)13-21/h3-4,12,14-15,17H,2,5-11,13H2,1H3/t15-,17-/m1/s1
InChIKeyGOEFQBBGHZYFQC-NVXWUHKLSA-N
MW438.53 g/mol
LogP3.05
Rot. Bonds9

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

5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 70856306) has the molecular formula C20H27FN4O4S and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID70856306
Molecular FormulaC20H27FN4O4S
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC Name5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCc1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)CF)cn3)CC2)no1
InChIInChI=1S/C20H27FN4O4S/c1-2-18-23-20(24-29-18)25-8-5-14(6-9-25)17-11-15(17)7-10-28-19-4-3-16(12-22-19)30(26,27)13-21/h3-4,12,14-15,17H,2,5-11,13H2,1H3/t15-,17-/m1/s1
InChIKeyGOEFQBBGHZYFQC-NVXWUHKLSA-N
XLogP3.05
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 70856306) is 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is CCc1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)CF)cn3)CC2)no1.
What is the InChIKey of 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is GOEFQBBGHZYFQC-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H27FN4O4S/c1-2-18-23-20(24-29-18)25-8-5-14(6-9-25)17-11-15(17)7-10-28-19-4-3-16(12-22-19)30(26,27)13-21/h3-4,12,14-15,17H,2,5-11,13H2,1H3/t15-,17-/m1/s1.
What are the key properties of 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 438.53 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 70856306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).