5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C18H22F4N4O2 — CID 166745510

About 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 166745510) has the molecular formula C18H22F4N4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 166745510
• Molecular Formula: C18H22F4N4O2
• Molecular Weight: 402.39 g/mol
• Exact Mass: 402.17
• IUPAC Name: 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
• SMILES: CC[C@H]1CNCC[C@H]1C(C)Nc1cc(-c2n[nH]c(=O)o2)cc(F)c1C(F)(F)F
• InChI: InChI=1S/C18H22F4N4O2/c1-3-10-8-23-5-4-12(10)9(2)24-14-7-11(16-25-26-17(27)28-16)6-13(19)15(14)18(20,21)22/h6-7,9-10,12,23-24H,3-5,8H2,1-2H3,(H,26,27)/t9?,10-,12-/m0/s1
• InChIKey: FWUHAZKPAXRWHS-CIZBPJNJSA-N
• XLogP: 3.62
• TPSA: 82.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.39
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 166745510) is 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is CC[C@H]1CNCC[C@H]1C(C)Nc1cc(-c2n[nH]c(=O)o2)cc(F)c1C(F)(F)F.

What is the InChIKey of 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?

The InChIKey is FWUHAZKPAXRWHS-CIZBPJNJSA-N. The full InChI is InChI=1S/C18H22F4N4O2/c1-3-10-8-23-5-4-12(10)9(2)24-14-7-11(16-25-26-17(27)28-16)6-13(19)15(14)18(20,21)22/h6-7,9-10,12,23-24H,3-5,8H2,1-2H3,(H,26,27)/t9?,10-,12-/m0/s1.

What are the key properties of 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?

5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 402.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166745510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).