ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate

C22H26FN3O3 — CID 53321202

IUPACethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)c(CN)c(C)n2)CC1
InChIInChI=1S/C22H26FN3O3/c1-3-29-22(28)16-8-10-26(11-9-16)21(27)20-12-18(19(13-24)14(2)25-20)15-4-6-17(23)7-5-15/h4-7,12,16H,3,8-11,13,24H2,1-2H3
InChIKeyXUVHZYWRBXRGMV-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.07
Rot. Bonds5

About ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 53321202) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate
PubChem CID53321202
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Nameethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)c(CN)c(C)n2)CC1
InChIInChI=1S/C22H26FN3O3/c1-3-29-22(28)16-8-10-26(11-9-16)21(27)20-12-18(19(13-24)14(2)25-20)15-4-6-17(23)7-5-15/h4-7,12,16H,3,8-11,13,24H2,1-2H3
InChIKeyXUVHZYWRBXRGMV-UHFFFAOYSA-N
XLogP3.07
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate (CID 53321202) is ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)c(CN)c(C)n2)CC1.
What is the InChIKey of ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is XUVHZYWRBXRGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-3-29-22(28)16-8-10-26(11-9-16)21(27)20-12-18(19(13-24)14(2)25-20)15-4-6-17(23)7-5-15/h4-7,12,16H,3,8-11,13,24H2,1-2H3.
What are the key properties of ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(aminomethyl)-4-(4-fluorophenyl)-6-methylpyridine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 53321202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).