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

C22H29FN4O4S — CID 70856375

IUPAC3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole
SMILESCC1CC1c1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)CF)cn3)CC2)no1
InChIInChI=1S/C22H29FN4O4S/c1-14-10-18(14)21-25-22(26-31-21)27-7-4-15(5-8-27)19-11-16(19)6-9-30-20-3-2-17(12-24-20)32(28,29)13-23/h2-3,12,14-16,18-19H,4-11,13H2,1H3/t14?,16-,18?,19-/m1/s1
InChIKeyJBQSIVKWOPZRJE-CGKCLMIXSA-N
MW464.56 g/mol
LogP3.61
Rot. Bonds9

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

3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole (PubChem CID 70856375) has the molecular formula C22H29FN4O4S and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole
PubChem CID70856375
Molecular FormulaC22H29FN4O4S
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC Name3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole
SMILESCC1CC1c1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)CF)cn3)CC2)no1
InChIInChI=1S/C22H29FN4O4S/c1-14-10-18(14)21-25-22(26-31-21)27-7-4-15(5-8-27)19-11-16(19)6-9-30-20-3-2-17(12-24-20)32(28,29)13-23/h2-3,12,14-16,18-19H,4-11,13H2,1H3/t14?,16-,18?,19-/m1/s1
InChIKeyJBQSIVKWOPZRJE-CGKCLMIXSA-N
XLogP3.61
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole (CID 70856375) is 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole is CC1CC1c1nc(N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)CF)cn3)CC2)no1.
What is the InChIKey of 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole?
The InChIKey is JBQSIVKWOPZRJE-CGKCLMIXSA-N. The full InChI is InChI=1S/C22H29FN4O4S/c1-14-10-18(14)21-25-22(26-31-21)27-7-4-15(5-8-27)19-11-16(19)6-9-30-20-3-2-17(12-24-20)32(28,29)13-23/h2-3,12,14-16,18-19H,4-11,13H2,1H3/t14?,16-,18?,19-/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole?
3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole has a molecular weight of 464.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-[2-[[5-(fluoromethylsulfonyl)-2-pyridinyl]oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-(2-methylcyclopropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 70856375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).