tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate

C24H28ClFN2O3 — CID 58138750

IUPACtert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(CC(=O)c3ccc(F)cc3Cl)n2)CC1
InChIInChI=1S/C24H28ClFN2O3/c1-24(2,3)31-23(30)28-11-9-16(10-12-28)13-18-5-4-6-19(27-18)15-22(29)20-8-7-17(26)14-21(20)25/h4-8,14,16H,9-13,15H2,1-3H3
InChIKeyFOUBAGIFYASYSS-UHFFFAOYSA-N
MW446.95 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate (PubChem CID 58138750) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate
PubChem CID58138750
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC Nametert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(CC(=O)c3ccc(F)cc3Cl)n2)CC1
InChIInChI=1S/C24H28ClFN2O3/c1-24(2,3)31-23(30)28-11-9-16(10-12-28)13-18-5-4-6-19(27-18)15-22(29)20-8-7-17(26)14-21(20)25/h4-8,14,16H,9-13,15H2,1-3H3
InChIKeyFOUBAGIFYASYSS-UHFFFAOYSA-N
XLogP5.49
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate (CID 58138750) is tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(CC(=O)c3ccc(F)cc3Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The InChIKey is FOUBAGIFYASYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O3/c1-24(2,3)31-23(30)28-11-9-16(10-12-28)13-18-5-4-6-19(27-18)15-22(29)20-8-7-17(26)14-21(20)25/h4-8,14,16H,9-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate has a molecular weight of 446.95 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]-2-pyridinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58138750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).