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

C18H19F3N6O — CID 100840059

IUPAC5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCC[C@@H](c2ncn[nH]2)C1
InChIInChI=1S/C18H19F3N6O/c1-11(27-7-3-5-13(9-27)15-22-10-23-25-15)17-24-16(26-28-17)12-4-2-6-14(8-12)18(19,20)21/h2,4,6,8,10-11,13H,3,5,7,9H2,1H3,(H,22,23,25)/t11-,13+/m0/s1
InChIKeyNUONCDWWIZHTIW-WCQYABFASA-N
MW392.39 g/mol
LogP3.81
Rot. Bonds4

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

5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 100840059) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID100840059
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCC[C@@H](c2ncn[nH]2)C1
InChIInChI=1S/C18H19F3N6O/c1-11(27-7-3-5-13(9-27)15-22-10-23-25-15)17-24-16(26-28-17)12-4-2-6-14(8-12)18(19,20)21/h2,4,6,8,10-11,13H,3,5,7,9H2,1H3,(H,22,23,25)/t11-,13+/m0/s1
InChIKeyNUONCDWWIZHTIW-WCQYABFASA-N
XLogP3.81
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 100840059) is 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCC[C@@H](c2ncn[nH]2)C1.
What is the InChIKey of 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is NUONCDWWIZHTIW-WCQYABFASA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-11(27-7-3-5-13(9-27)15-22-10-23-25-15)17-24-16(26-28-17)12-4-2-6-14(8-12)18(19,20)21/h2,4,6,8,10-11,13H,3,5,7,9H2,1H3,(H,22,23,25)/t11-,13+/m0/s1.
What are the key properties of 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 392.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 100840059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).