1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide

C20H21ClFN3O2 — CID 1223805

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(NN=Cc1ccc(O)cc1)C1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H21ClFN3O2/c21-19-11-17(22)4-3-16(19)13-25-9-7-15(8-10-25)20(27)24-23-12-14-1-5-18(26)6-2-14/h1-6,11-12,15,26H,7-10,13H2,(H,24,27)
InChIKeyXPCNWRWPAPRFMB-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.55
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide

1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 1223805) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID1223805
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(NN=Cc1ccc(O)cc1)C1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H21ClFN3O2/c21-19-11-17(22)4-3-16(19)13-25-9-7-15(8-10-25)20(27)24-23-12-14-1-5-18(26)6-2-14/h1-6,11-12,15,26H,7-10,13H2,(H,24,27)
InChIKeyXPCNWRWPAPRFMB-UHFFFAOYSA-N
XLogP3.55
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide (CID 1223805) is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide is O=C(NN=Cc1ccc(O)cc1)C1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is XPCNWRWPAPRFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c21-19-11-17(22)4-3-16(19)13-25-9-7-15(8-10-25)20(27)24-23-12-14-1-5-18(26)6-2-14/h1-6,11-12,15,26H,7-10,13H2,(H,24,27).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide?
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 1223805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).