3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide

C27H26ClF3N4O5 — CID 160836258

About 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide

3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide (PubChem CID 160836258) has the molecular formula C27H26ClF3N4O5 and a molecular weight of 578.98 g/mol. Its IUPAC name is 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide.

Molecular Properties

• Compound Name: 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide
• PubChem CID: 160836258
• Molecular Formula: C27H26ClF3N4O5
• Molecular Weight: 578.98 g/mol
• Exact Mass: 578.15
• IUPAC Name: 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide
• SMILES: O=C(Cc1ccc2cc(Cl)ccc2n1)C(=O)NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H26ClF3N4O5/c28-17-2-9-23-16(13-17)1-3-20(34-23)15-25(36)26(37)32-11-12-40-21-7-4-18(5-8-21)33-19-6-10-24(35(38)39)22(14-19)27(29,30)31/h1-3,6,9-10,13-14,18,21,33H,4-5,7-8,11-12,15H2,(H,32,37)
• InChIKey: SHLHBCQLKMNWLZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide?

The IUPAC name of 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide (CID 160836258) is 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide.

What is the SMILES notation for 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide?

The canonical SMILES for 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide is O=C(Cc1ccc2cc(Cl)ccc2n1)C(=O)NCCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide?

The InChIKey is SHLHBCQLKMNWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O5/c28-17-2-9-23-16(13-17)1-3-20(34-23)15-25(36)26(37)32-11-12-40-21-7-4-18(5-8-21)33-19-6-10-24(35(38)39)22(14-19)27(29,30)31/h1-3,6,9-10,13-14,18,21,33H,4-5,7-8,11-12,15H2,(H,32,37).

What are the key properties of 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide?

3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide has a molecular weight of 578.98 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloroquinolin-2-yl)-N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethyl]-2-oxopropanamide is sourced from PubChem (CID 160836258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).