5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride

C16H20Cl3F3N4O2 — CID 156761345

About 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride

5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride (PubChem CID 156761345) has the molecular formula C16H20Cl3F3N4O2 and a molecular weight of 463.72 g/mol. Its IUPAC name is 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
• PubChem CID: 156761345
• Molecular Formula: C16H20Cl3F3N4O2
• Molecular Weight: 463.72 g/mol
• Exact Mass: 462.06
• IUPAC Name: 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
• SMILES: C[C@H](Nc1cc(-c2n[nH]c(=O)o2)cc(C(F)(F)F)c1Cl)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C16H18ClF3N4O2.2ClH/c1-8(9-2-4-21-5-3-9)22-12-7-10(14-23-24-15(25)26-14)6-11(13(12)17)16(18,19)20;;/h6-9,21-22H,2-5H2,1H3,(H,24,25);2*1H/t8-;;/m0../s1
• InChIKey: XFKXMLGBMDFQIQ-JZGIKJSDSA-N
• XLogP: 4.35
• TPSA: 82.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.72
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?

The IUPAC name of 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride (CID 156761345) is 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride.

What is the SMILES notation for 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?

The canonical SMILES for 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride is C[C@H](Nc1cc(-c2n[nH]c(=O)o2)cc(C(F)(F)F)c1Cl)C1CCNCC1.Cl.Cl.

What is the InChIKey of 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?

The InChIKey is XFKXMLGBMDFQIQ-JZGIKJSDSA-N. The full InChI is InChI=1S/C16H18ClF3N4O2.2ClH/c1-8(9-2-4-21-5-3-9)22-12-7-10(14-23-24-15(25)26-14)6-11(13(12)17)16(18,19)20;;/h6-9,21-22H,2-5H2,1H3,(H,24,25);2*1H/t8-;;/m0../s1.

What are the key properties of 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?

5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride has a molecular weight of 463.72 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride is sourced from PubChem (CID 156761345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).