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

C29H37F3N4O5 — CID 58118345

IUPAC1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H37F3N4O5/c1-3-40-27-17-23(8-11-26(27)36(38)39)34-21-12-14-35(15-13-21)28(37)18-41-24-9-6-20(7-10-24)33-22-5-4-19(2)25(16-22)29(30,31)32/h4-5,8,11,16-17,20-21,24,33-34H,3,6-7,9-10,12-15,18H2,1-2H3
InChIKeyAFZKVTCLEXDXLC-UHFFFAOYSA-N
MW578.63 g/mol
LogP6.16
Rot. Bonds10

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

1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118345) has the molecular formula C29H37F3N4O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118345
Molecular FormulaC29H37F3N4O5
Molecular Weight578.63 g/mol
Exact Mass578.27
IUPAC Name1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H37F3N4O5/c1-3-40-27-17-23(8-11-26(27)36(38)39)34-21-12-14-35(15-13-21)28(37)18-41-24-9-6-20(7-10-24)33-22-5-4-19(2)25(16-22)29(30,31)32/h4-5,8,11,16-17,20-21,24,33-34H,3,6-7,9-10,12-15,18H2,1-2H3
InChIKeyAFZKVTCLEXDXLC-UHFFFAOYSA-N
XLogP6.16
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118345) is 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C)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-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is AFZKVTCLEXDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O5/c1-3-40-27-17-23(8-11-26(27)36(38)39)34-21-12-14-35(15-13-21)28(37)18-41-24-9-6-20(7-10-24)33-22-5-4-19(2)25(16-22)29(30,31)32/h4-5,8,11,16-17,20-21,24,33-34H,3,6-7,9-10,12-15,18H2,1-2H3.
What are the key properties of 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 578.63 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).