ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate

C19H21ClFN3O2 — CID 58440346

IUPACethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21ClFN3O2/c1-2-26-19(25)16-12-22-18(20)11-17(16)23-14-7-9-24(10-8-14)15-5-3-13(21)4-6-15/h3-6,11-12,14H,2,7-10H2,1H3,(H,22,23)
InChIKeySXJXIGLUJUUEKB-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.13
Rot. Bonds5

About ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate

ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 58440346) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID58440346
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Nameethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21ClFN3O2/c1-2-26-19(25)16-12-22-18(20)11-17(16)23-14-7-9-24(10-8-14)15-5-3-13(21)4-6-15/h3-6,11-12,14H,2,7-10H2,1H3,(H,22,23)
InChIKeySXJXIGLUJUUEKB-UHFFFAOYSA-N
XLogP4.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate (CID 58440346) is ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NC1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is SXJXIGLUJUUEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2/c1-2-26-19(25)16-12-22-18(20)11-17(16)23-14-7-9-24(10-8-14)15-5-3-13(21)4-6-15/h3-6,11-12,14H,2,7-10H2,1H3,(H,22,23).
What are the key properties of ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[1-(4-fluorophenyl)piperidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58440346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).