3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one

C22H23F6N5O3 — CID 71592221

About 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one

3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one (PubChem CID 71592221) has the molecular formula C22H23F6N5O3 and a molecular weight of 519.45 g/mol. Its IUPAC name is 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one
• PubChem CID: 71592221
• Molecular Formula: C22H23F6N5O3
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.17
• IUPAC Name: 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one
• SMILES: O=C1NCCC1N(CCNC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCNC1=O
• InChI: InChI=1S/C22H23F6N5O3/c23-21(24,25)13-3-1-2-11-12(10-16(22(26,27)28)32-17(11)13)18(34)31-8-9-33(14-4-6-29-19(14)35)15-5-7-30-20(15)36/h1-3,10,14-15,18,31,34H,4-9H2,(H,29,35)(H,30,36)
• InChIKey: INQCXXBDNYDZDF-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one?

The IUPAC name of 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one (CID 71592221) is 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one.

What is the SMILES notation for 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one?

The canonical SMILES for 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one is O=C1NCCC1N(CCNC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCNC1=O.

What is the InChIKey of 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one?

The InChIKey is INQCXXBDNYDZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5O3/c23-21(24,25)13-3-1-2-11-12(10-16(22(26,27)28)32-17(11)13)18(34)31-8-9-33(14-4-6-29-19(14)35)15-5-7-30-20(15)36/h1-3,10,14-15,18,31,34H,4-9H2,(H,29,35)(H,30,36).

What are the key properties of 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one?

3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one has a molecular weight of 519.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 71592221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).