4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

C31H38F3N5O5 — CID 58118208

About 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 58118208) has the molecular formula C31H38F3N5O5 and a molecular weight of 617.67 g/mol. Its IUPAC name is 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 58118208
• Molecular Formula: C31H38F3N5O5
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.28
• IUPAC Name: 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)COc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H38F3N5O5/c1-20(2)18-44-29-16-25(7-10-28(29)39(41)42)37-23-11-13-38(14-12-23)30(40)19-43-26-8-5-22(6-9-26)36-24-4-3-21(17-35)27(15-24)31(32,33)34/h3-4,7,10,15-16,20,22-23,26,36-37H,5-6,8-9,11-14,18-19H2,1-2H3
• InChIKey: MXYGEVHTBGUENQ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 129.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 58118208) is 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is CC(C)COc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?

The InChIKey is MXYGEVHTBGUENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O5/c1-20(2)18-44-29-16-25(7-10-28(29)39(41)42)37-23-11-13-38(14-12-23)30(40)19-43-26-8-5-22(6-9-26)36-24-4-3-21(17-35)27(15-24)31(32,33)34/h3-4,7,10,15-16,20,22-23,26,36-37H,5-6,8-9,11-14,18-19H2,1-2H3.

What are the key properties of 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?

4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 617.67 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58118208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).