1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C28H34F3N5O7 — CID 58118073

IUPAC1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H34F3N5O7/c1-2-42-26-16-21(6-10-25(26)36(40)41)33-19-11-13-34(14-12-19)27(37)17-43-22-7-3-18(4-8-22)32-20-5-9-24(35(38)39)23(15-20)28(29,30)31/h5-6,9-10,15-16,18-19,22,32-33H,2-4,7-8,11-14,17H2,1H3
InChIKeyWKHNAUPBFDQLEV-UHFFFAOYSA-N
MW609.60 g/mol
LogP5.76
Rot. Bonds11

About 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118073) has the molecular formula C28H34F3N5O7 and a molecular weight of 609.60 g/mol. Its IUPAC name is 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118073
Molecular FormulaC28H34F3N5O7
Molecular Weight609.60 g/mol
Exact Mass609.24
IUPAC Name1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H34F3N5O7/c1-2-42-26-16-21(6-10-25(26)36(40)41)33-19-11-13-34(14-12-19)27(37)17-43-22-7-3-18(4-8-22)32-20-5-9-24(35(38)39)23(15-20)28(29,30)31/h5-6,9-10,15-16,18-19,22,32-33H,2-4,7-8,11-14,17H2,1H3
InChIKeyWKHNAUPBFDQLEV-UHFFFAOYSA-N
XLogP5.76
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118073) is 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is WKHNAUPBFDQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O7/c1-2-42-26-16-21(6-10-25(26)36(40)41)33-19-11-13-34(14-12-19)27(37)17-43-22-7-3-18(4-8-22)32-20-5-9-24(35(38)39)23(15-20)28(29,30)31/h5-6,9-10,15-16,18-19,22,32-33H,2-4,7-8,11-14,17H2,1H3.
What are the key properties of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 609.60 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).