ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate

C25H31ClFN3O6 — CID 59205009

IUPACethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc(Cl)ccc3OCOCCOC)cc2F)CC1
InChIInChI=1S/C25H31ClFN3O6/c1-3-35-25(32)30-10-8-18(9-11-30)28-22-6-5-19(15-21(22)27)29-24(31)20-14-17(26)4-7-23(20)36-16-34-13-12-33-2/h4-7,14-15,18,28H,3,8-13,16H2,1-2H3,(H,29,31)
InChIKeyRWXUYXAPMULIGR-UHFFFAOYSA-N
MW523.99 g/mol
LogP4.76
Rot. Bonds11

About ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate

ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate (PubChem CID 59205009) has the molecular formula C25H31ClFN3O6 and a molecular weight of 523.99 g/mol. Its IUPAC name is ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate
PubChem CID59205009
Molecular FormulaC25H31ClFN3O6
Molecular Weight523.99 g/mol
Exact Mass523.19
IUPAC Nameethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc(Cl)ccc3OCOCCOC)cc2F)CC1
InChIInChI=1S/C25H31ClFN3O6/c1-3-35-25(32)30-10-8-18(9-11-30)28-22-6-5-19(15-21(22)27)29-24(31)20-14-17(26)4-7-23(20)36-16-34-13-12-33-2/h4-7,14-15,18,28H,3,8-13,16H2,1-2H3,(H,29,31)
InChIKeyRWXUYXAPMULIGR-UHFFFAOYSA-N
XLogP4.76
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate (CID 59205009) is ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(NC(=O)c3cc(Cl)ccc3OCOCCOC)cc2F)CC1.
What is the InChIKey of ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate?
The InChIKey is RWXUYXAPMULIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O6/c1-3-35-25(32)30-10-8-18(9-11-30)28-22-6-5-19(15-21(22)27)29-24(31)20-14-17(26)4-7-23(20)36-16-34-13-12-33-2/h4-7,14-15,18,28H,3,8-13,16H2,1-2H3,(H,29,31).
What are the key properties of ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate?
ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate has a molecular weight of 523.99 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate is sourced from PubChem (CID 59205009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).