(1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine

C28H36F2N4O2 — CID 25222015

About (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine

(1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine (PubChem CID 25222015) has the molecular formula C28H36F2N4O2 and a molecular weight of 498.62 g/mol. Its IUPAC name is (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine.

Molecular Properties

• Compound Name: (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine
• PubChem CID: 25222015
• Molecular Formula: C28H36F2N4O2
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc([C@H](N)Cc4cc(F)ccc4F)cc3)CC2)n1
• InChI: InChI=1S/C28H36F2N4O2/c1-18(2)27-32-28(36-33-27)34-13-10-20(11-14-34)19(3)12-15-35-24-7-4-21(5-8-24)26(31)17-22-16-23(29)6-9-25(22)30/h4-9,16,18-20,26H,10-15,17,31H2,1-3H3/t19-,26-/m1/s1
• InChIKey: SLEQMPDPABSYDO-NIYFSFCBSA-N
• XLogP: 6.04
• TPSA: 77.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine?

The IUPAC name of (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine (CID 25222015) is (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine.

What is the SMILES notation for (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine?

The canonical SMILES for (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine is CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc([C@H](N)Cc4cc(F)ccc4F)cc3)CC2)n1.

What is the InChIKey of (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine?

The InChIKey is SLEQMPDPABSYDO-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H36F2N4O2/c1-18(2)27-32-28(36-33-27)34-13-10-20(11-14-34)19(3)12-15-35-24-7-4-21(5-8-24)26(31)17-22-16-23(29)6-9-25(22)30/h4-9,16,18-20,26H,10-15,17,31H2,1-3H3/t19-,26-/m1/s1.

What are the key properties of (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine?

(1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine has a molecular weight of 498.62 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(2,5-difluorophenyl)-1-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]ethanamine is sourced from PubChem (CID 25222015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).