3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole

C13H20F3N3O — CID 100835877

IUPAC3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCCCc1noc([C@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1
InChIInChI=1S/C13H20F3N3O/c1-3-5-11-17-12(20-18-11)9(2)19-7-4-6-10(8-19)13(14,15)16/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyMXQBIJUYUZPEEJ-VHSXEESVSA-N
MW291.32 g/mol
LogP3.36
Rot. Bonds4

About 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole

3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 100835877) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID100835877
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCCCc1noc([C@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1
InChIInChI=1S/C13H20F3N3O/c1-3-5-11-17-12(20-18-11)9(2)19-7-4-6-10(8-19)13(14,15)16/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyMXQBIJUYUZPEEJ-VHSXEESVSA-N
XLogP3.36
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-5-[(1R)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 100836889
(3S)-1-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-3-ol
CID 94000661
1-[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-ol
CID 94000693
3-propyl-5-[(1R)-1-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 100841318
[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-3-yl]methanol
CID 111750179
(3R)-N-(cyclopropylmethyl)-1-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-3-carboxamide
CID 100840567
[1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanol
CID 51080710
5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-3-propyl-1,2,4-oxadiazole
CID 94000629
3-propyl-5-[(1S)-1-(4-propylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 95285928
(2R)-2-(4-fluorophenyl)-4-[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 51671941
(2R)-2-phenyl-4-[(1S)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 94806550
1-[(3S)-1-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488731

Frequently Asked Questions

What is the IUPAC name of 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole (CID 100835877) is 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole is CCCc1noc([C@H](C)N2CCC[C@@H](C(F)(F)F)C2)n1.
What is the InChIKey of 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is MXQBIJUYUZPEEJ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-3-5-11-17-12(20-18-11)9(2)19-7-4-6-10(8-19)13(14,15)16/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole?
3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 291.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-5-[(1S)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 100835877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).