5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

C17H23ClF2N4O3 — CID 166746089

About 5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (PubChem CID 166746089) has the molecular formula C17H23ClF2N4O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
• PubChem CID: 166746089
• Molecular Formula: C17H23ClF2N4O3
• Molecular Weight: 404.85 g/mol
• Exact Mass: 404.14
• IUPAC Name: 5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
• SMILES: CC(Nc1cc(-c2n[nH]c(=O)o2)ccc1OC(F)F)[C@H]1CCNC[C@H]1C.Cl
• InChI: InChI=1S/C17H22F2N4O3.ClH/c1-9-8-20-6-5-12(9)10(2)21-13-7-11(15-22-23-17(24)26-15)3-4-14(13)25-16(18)19;/h3-4,7,9-10,12,16,20-21H,5-6,8H2,1-2H3,(H,23,24);1H/t9-,10?,12+;/m1./s1
• InChIKey: FLHQNFKWNJFKIC-LPHDOGCFSA-N
• XLogP: 3.10
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.85
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride (CID 166746089) is 5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride.

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

The canonical SMILES for 5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is CC(Nc1cc(-c2n[nH]c(=O)o2)ccc1OC(F)F)[C@H]1CCNC[C@H]1C.Cl.

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

The InChIKey is FLHQNFKWNJFKIC-LPHDOGCFSA-N. The full InChI is InChI=1S/C17H22F2N4O3.ClH/c1-9-8-20-6-5-12(9)10(2)21-13-7-11(15-22-23-17(24)26-15)3-4-14(13)25-16(18)19;/h3-4,7,9-10,12,16,20-21H,5-6,8H2,1-2H3,(H,23,24);1H/t9-,10?,12+;/m1./s1.

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

5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride has a molecular weight of 404.85 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride is sourced from PubChem (CID 166746089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).