1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

C29H39F5N4S — CID 157093060

About 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (PubChem CID 157093060) has the molecular formula C29H39F5N4S and a molecular weight of 570.72 g/mol. Its IUPAC name is 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
• PubChem CID: 157093060
• Molecular Formula: C29H39F5N4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.28
• IUPAC Name: 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
• SMILES: CC(C)N1CCN(CCNC2CCN(c3cccc(C4=Cc5cc(S(F)(F)(F)(F)F)ccc5C4)c3)CC2)CC1
• InChI: InChI=1S/C29H39F5N4S/c1-22(2)37-16-14-36(15-17-37)13-10-35-27-8-11-38(12-9-27)28-5-3-4-23(20-28)25-18-24-6-7-29(21-26(24)19-25)39(30,31,32,33)34/h3-7,19-22,27,35H,8-18H2,1-2H3
• InChIKey: AEWVDCRJRACKKL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 21.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?

The IUPAC name of 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (CID 157093060) is 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.

What is the SMILES notation for 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?

The canonical SMILES for 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is CC(C)N1CCN(CCNC2CCN(c3cccc(C4=Cc5cc(S(F)(F)(F)(F)F)ccc5C4)c3)CC2)CC1.

What is the InChIKey of 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?

The InChIKey is AEWVDCRJRACKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F5N4S/c1-22(2)37-16-14-36(15-17-37)13-10-35-27-8-11-38(12-9-27)28-5-3-4-23(20-28)25-18-24-6-7-29(21-26(24)19-25)39(30,31,32,33)34/h3-7,19-22,27,35H,8-18H2,1-2H3.

What are the key properties of 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?

1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine has a molecular weight of 570.72 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 157093060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).