2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid

C32H42F3N5O4S — CID 143689761

About 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid

2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 143689761) has the molecular formula C32H42F3N5O4S and a molecular weight of 649.78 g/mol. Its IUPAC name is 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 143689761
• Molecular Formula: C32H42F3N5O4S
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.29
• IUPAC Name: 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(SNCCN5CCCCC5)cc4)cc3)CC2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H41N5O2S.C2HF3O2/c1-23(2)29-32-30(37-33-29)35-19-14-24(15-20-35)22-36-27-10-6-25(7-11-27)26-8-12-28(13-9-26)38-31-16-21-34-17-4-3-5-18-34;3-2(4,5)1(6)7/h6-13,23-24,31H,3-5,14-22H2,1-2H3;(H,6,7)
• InChIKey: OREODSIFLICAHM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 103.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid (CID 143689761) is 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid is CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(SNCCN5CCCCC5)cc4)cc3)CC2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid?

The InChIKey is OREODSIFLICAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2S.C2HF3O2/c1-23(2)29-32-30(37-33-29)35-19-14-24(15-20-35)22-36-27-10-6-25(7-11-27)26-8-12-28(13-9-26)38-31-16-21-34-17-4-3-5-18-34;3-2(4,5)1(6)7/h6-13,23-24,31H,3-5,14-22H2,1-2H3;(H,6,7).

What are the key properties of 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid?

2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 649.78 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-yl-N-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfanylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143689761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).