5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

C18H26ClFN4O2 — CID 166745931

About 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 166745931) has the molecular formula C18H26ClFN4O2 and a molecular weight of 384.88 g/mol. Its IUPAC name is 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
• PubChem CID: 166745931
• Molecular Formula: C18H26ClFN4O2
• Molecular Weight: 384.88 g/mol
• Exact Mass: 384.17
• IUPAC Name: 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
• SMILES: CC[C@@H]1CNCC[C@@H]1C(C)Nc1cc(-c2n[nH]c(=O)o2)cc(F)c1C.Cl
• InChI: InChI=1S/C18H25FN4O2.ClH/c1-4-12-9-20-6-5-14(12)11(3)21-16-8-13(7-15(19)10(16)2)17-22-23-18(24)25-17;/h7-8,11-12,14,20-21H,4-6,9H2,1-3H3,(H,23,24);1H/t11?,12-,14-;/m1./s1
• InChIKey: VFEPDDCYBWPYLO-OFMLHVSYSA-N
• XLogP: 3.34
• TPSA: 82.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.88
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?

The IUPAC name of 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (CID 166745931) is 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

What is the SMILES notation for 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?

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

What is the InChIKey of 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?

The InChIKey is VFEPDDCYBWPYLO-OFMLHVSYSA-N. The full InChI is InChI=1S/C18H25FN4O2.ClH/c1-4-12-9-20-6-5-14(12)11(3)21-16-8-13(7-15(19)10(16)2)17-22-23-18(24)25-17;/h7-8,11-12,14,20-21H,4-6,9H2,1-3H3,(H,23,24);1H/t11?,12-,14-;/m1./s1.

What are the key properties of 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride?

5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 384.88 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 166745931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).