[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate

C22H23FN2O5 — CID 7505892

IUPAC[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23FN2O5/c23-18-10-6-16(7-11-18)14-24(19-4-2-1-3-5-19)21(26)15-30-22(27)17-8-12-20(13-9-17)25(28)29/h6-13,19H,1-5,14-15H2
InChIKeyVSUZIOZRSZKFJG-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.25
Rot. Bonds7

About [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate

[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 7505892) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID7505892
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23FN2O5/c23-18-10-6-16(7-11-18)14-24(19-4-2-1-3-5-19)21(26)15-30-22(27)17-8-12-20(13-9-17)25(28)29/h6-13,19H,1-5,14-15H2
InChIKeyVSUZIOZRSZKFJG-UHFFFAOYSA-N
XLogP4.25
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate (CID 7505892) is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate is O=C(OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is VSUZIOZRSZKFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c23-18-10-6-16(7-11-18)14-24(19-4-2-1-3-5-19)21(26)15-30-22(27)17-8-12-20(13-9-17)25(28)29/h6-13,19H,1-5,14-15H2.
What are the key properties of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate?
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 414.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 7505892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).