2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde

C29H29F6N5O4 — CID 90176564

About 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde (PubChem CID 90176564) has the molecular formula C29H29F6N5O4 and a molecular weight of 625.57 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde
• PubChem CID: 90176564
• Molecular Formula: C29H29F6N5O4
• Molecular Weight: 625.57 g/mol
• Exact Mass: 625.21
• IUPAC Name: 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde
• SMILES: O=CC(OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(C(F)(F)F)ccc3n2)CC1
• InChI: InChI=1S/C29H29F6N5O4/c30-28(31,32)19-2-8-24-18(15-19)1-10-26(37-24)38-11-13-39(14-12-38)27(17-41)44-22-6-3-20(4-7-22)36-21-5-9-25(40(42)43)23(16-21)29(33,34)35/h1-2,5,8-10,15-17,20,22,27,36H,3-4,6-7,11-14H2
• InChIKey: GFXVZYCRIOVTAW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde (CID 90176564) is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde is O=CC(OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2ccc3cc(C(F)(F)F)ccc3n2)CC1.

What is the InChIKey of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde?

The InChIKey is GFXVZYCRIOVTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N5O4/c30-28(31,32)19-2-8-24-18(15-19)1-10-26(37-24)38-11-13-39(14-12-38)27(17-41)44-22-6-3-20(4-7-22)36-21-5-9-25(40(42)43)23(16-21)29(33,34)35/h1-2,5,8-10,15-17,20,22,27,36H,3-4,6-7,11-14H2.

What are the key properties of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde?

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde has a molecular weight of 625.57 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-[4-[6-(trifluoromethyl)quinolin-2-yl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 90176564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).