1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide

C25H30ClFN4O4 — CID 87760524

IUPAC1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide
SMILESCCc1ccc(N(C=O)OCC2(C(=O)NCc3ccc(Cl)cc3F)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C25H30ClFN4O4/c1-2-18-3-7-21(8-4-18)31(17-32)35-16-25(9-11-30(12-10-25)23(33)14-28)24(34)29-15-19-5-6-20(26)13-22(19)27/h3-8,13,17H,2,9-12,14-16,28H2,1H3,(H,29,34)
InChIKeyGTUWUZKSIHFLNF-UHFFFAOYSA-N
MW504.99 g/mol
LogP2.82
Rot. Bonds10

About 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide

1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide (PubChem CID 87760524) has the molecular formula C25H30ClFN4O4 and a molecular weight of 504.99 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide
PubChem CID87760524
Molecular FormulaC25H30ClFN4O4
Molecular Weight504.99 g/mol
Exact Mass504.19
IUPAC Name1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide
SMILESCCc1ccc(N(C=O)OCC2(C(=O)NCc3ccc(Cl)cc3F)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C25H30ClFN4O4/c1-2-18-3-7-21(8-4-18)31(17-32)35-16-25(9-11-30(12-10-25)23(33)14-28)24(34)29-15-19-5-6-20(26)13-22(19)27/h3-8,13,17H,2,9-12,14-16,28H2,1H3,(H,29,34)
InChIKeyGTUWUZKSIHFLNF-UHFFFAOYSA-N
XLogP2.82
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide (CID 87760524) is 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide is CCc1ccc(N(C=O)OCC2(C(=O)NCc3ccc(Cl)cc3F)CCN(C(=O)CN)CC2)cc1.
What is the InChIKey of 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide?
The InChIKey is GTUWUZKSIHFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O4/c1-2-18-3-7-21(8-4-18)31(17-32)35-16-25(9-11-30(12-10-25)23(33)14-28)24(34)29-15-19-5-6-20(26)13-22(19)27/h3-8,13,17H,2,9-12,14-16,28H2,1H3,(H,29,34).
What are the key properties of 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide?
1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide has a molecular weight of 504.99 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide is sourced from PubChem (CID 87760524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).