2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone

C27H27F6N5O6 — CID 90150036

About 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone (PubChem CID 90150036) has the molecular formula C27H27F6N5O6 and a molecular weight of 631.53 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 90150036
• Molecular Formula: C27H27F6N5O6
• Molecular Weight: 631.53 g/mol
• Exact Mass: 631.19
• IUPAC Name: 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone
• SMILES: O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2nc3cc(OC(F)(F)F)ccc3o2)CC1
• InChI: InChI=1S/C27H27F6N5O6/c28-26(29,30)20-13-17(3-7-22(20)38(40)41)34-16-1-4-18(5-2-16)42-15-24(39)36-9-11-37(12-10-36)25-35-21-14-19(44-27(31,32)33)6-8-23(21)43-25/h3,6-8,13-14,16,18,34H,1-2,4-5,9-12,15H2
• InChIKey: YXHKXNOFNRTOCC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 123.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.53
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone (CID 90150036) is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(c2nc3cc(OC(F)(F)F)ccc3o2)CC1.

What is the InChIKey of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone?

The InChIKey is YXHKXNOFNRTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N5O6/c28-26(29,30)20-13-17(3-7-22(20)38(40)41)34-16-1-4-18(5-2-16)42-15-24(39)36-9-11-37(12-10-36)25-35-21-14-19(44-27(31,32)33)6-8-23(21)43-25/h3,6-8,13-14,16,18,34H,1-2,4-5,9-12,15H2.

What are the key properties of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone?

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone has a molecular weight of 631.53 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90150036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).