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

C29H34F3N5O5 — CID 58118108

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

4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 58118108) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 58118108
• Molecular Formula: C29H34F3N5O5
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.25
• IUPAC Name: 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
• SMILES: CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H34F3N5O5/c1-2-41-27-16-23(7-10-26(27)37(39)40)35-21-11-13-36(14-12-21)28(38)18-42-24-8-5-20(6-9-24)34-22-4-3-19(17-33)25(15-22)29(30,31)32/h3-4,7,10,15-16,20-21,24,34-35H,2,5-6,8-9,11-14,18H2,1H3
• InChIKey: VUVRLMVXGCJKPZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 129.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.73
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-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 58118108) is 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is CCOc1cc(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-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?

The InChIKey is VUVRLMVXGCJKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-2-41-27-16-23(7-10-26(27)37(39)40)35-21-11-13-36(14-12-21)28(38)18-42-24-8-5-20(6-9-24)34-22-4-3-19(17-33)25(15-22)29(30,31)32/h3-4,7,10,15-16,20-21,24,34-35H,2,5-6,8-9,11-14,18H2,1H3.

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

4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 589.62 g/mol, XLogP of 5.73, 10 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-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58118108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).