ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate

C27H42F2N2O3 — CID 68988475

IUPACethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCc1ccc(CN2CCC(C(=O)NCC)(C(=O)OCC)CC2)c(F)c1F
InChIInChI=1S/C27H42F2N2O3/c1-4-7-8-9-10-11-12-13-21-14-15-22(24(29)23(21)28)20-31-18-16-27(17-19-31,25(32)30-5-2)26(33)34-6-3/h14-15H,4-13,16-20H2,1-3H3,(H,30,32)
InChIKeyZCGNPTAIUIFRHL-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.54
Rot. Bonds14

About ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate

ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate (PubChem CID 68988475) has the molecular formula C27H42F2N2O3 and a molecular weight of 480.64 g/mol. Its IUPAC name is ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate
PubChem CID68988475
Molecular FormulaC27H42F2N2O3
Molecular Weight480.64 g/mol
Exact Mass480.32
IUPAC Nameethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate
SMILESCCCCCCCCCc1ccc(CN2CCC(C(=O)NCC)(C(=O)OCC)CC2)c(F)c1F
InChIInChI=1S/C27H42F2N2O3/c1-4-7-8-9-10-11-12-13-21-14-15-22(24(29)23(21)28)20-31-18-16-27(17-19-31,25(32)30-5-2)26(33)34-6-3/h14-15H,4-13,16-20H2,1-3H3,(H,30,32)
InChIKeyZCGNPTAIUIFRHL-UHFFFAOYSA-N
XLogP5.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate (CID 68988475) is ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate is CCCCCCCCCc1ccc(CN2CCC(C(=O)NCC)(C(=O)OCC)CC2)c(F)c1F.
What is the InChIKey of ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is ZCGNPTAIUIFRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2N2O3/c1-4-7-8-9-10-11-12-13-21-14-15-22(24(29)23(21)28)20-31-18-16-27(17-19-31,25(32)30-5-2)26(33)34-6-3/h14-15H,4-13,16-20H2,1-3H3,(H,30,32).
What are the key properties of ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate?
ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 480.64 g/mol, XLogP of 5.54, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,3-difluoro-4-nonylphenyl)methyl]-4-(ethylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 68988475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).