1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one

C27H34F3N5O4 — CID 122423617

About 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one

1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one (PubChem CID 122423617) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 122423617
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one
• SMILES: CCCCC(=O)N1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1
• InChI: InChI=1S/C27H34F3N5O4/c1-2-3-4-26(36)34-13-11-33(12-14-34)21-16-23(18-31-17-21)39-22-8-5-19(6-9-22)32-20-7-10-25(35(37)38)24(15-20)27(28,29)30/h7,10,15-19,22,32H,2-6,8-9,11-14H2,1H3
• InChIKey: VKLFBWHTYHJEAB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one (CID 122423617) is 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2cncc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c2)CC1.

What is the InChIKey of 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one?

The InChIKey is VKLFBWHTYHJEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-2-3-4-26(36)34-13-11-33(12-14-34)21-16-23(18-31-17-21)39-22-8-5-19(6-9-22)32-20-7-10-25(35(37)38)24(15-20)27(28,29)30/h7,10,15-19,22,32H,2-6,8-9,11-14H2,1H3.

What are the key properties of 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one?

1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one has a molecular weight of 549.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 122423617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).