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

C30H38F3N5O7 — CID 58118162

IUPAC1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCC(C)COc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H38F3N5O7/c1-19(2)17-45-28-16-23(6-10-27(28)38(42)43)35-21-11-13-36(14-12-21)29(39)18-44-24-7-3-20(4-8-24)34-22-5-9-26(37(40)41)25(15-22)30(31,32)33/h5-6,9-10,15-16,19-21,24,34-35H,3-4,7-8,11-14,17-18H2,1-2H3
InChIKeyPXFDKOOEBUQFCR-UHFFFAOYSA-N
MW637.66 g/mol
LogP6.40
Rot. Bonds12

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

1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118162) has the molecular formula C30H38F3N5O7 and a molecular weight of 637.66 g/mol. Its IUPAC name is 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118162
Molecular FormulaC30H38F3N5O7
Molecular Weight637.66 g/mol
Exact Mass637.27
IUPAC Name1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCC(C)COc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H38F3N5O7/c1-19(2)17-45-28-16-23(6-10-27(28)38(42)43)35-21-11-13-36(14-12-21)29(39)18-44-24-7-3-20(4-8-24)34-22-5-9-26(37(40)41)25(15-22)30(31,32)33/h5-6,9-10,15-16,19-21,24,34-35H,3-4,7-8,11-14,17-18H2,1-2H3
InChIKeyPXFDKOOEBUQFCR-UHFFFAOYSA-N
XLogP6.40
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.66
LogP ≤ 56.40
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-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118162) is 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CC(C)COc1cc(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-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is PXFDKOOEBUQFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N5O7/c1-19(2)17-45-28-16-23(6-10-27(28)38(42)43)35-21-11-13-36(14-12-21)29(39)18-44-24-7-3-20(4-8-24)34-22-5-9-26(37(40)41)25(15-22)30(31,32)33/h5-6,9-10,15-16,19-21,24,34-35H,3-4,7-8,11-14,17-18H2,1-2H3.
What are the key properties of 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 637.66 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).