tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate

C28H32ClFN4O2 — CID 58127400

IUPACtert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C28H32ClFN4O2/c1-28(2,3)36-27(35)34-12-10-19(11-13-34)15-22-16-23(24(29)18-31-22)25-8-5-9-26(33-25)32-17-20-6-4-7-21(30)14-20/h4-9,14,16,18-19H,10-13,15,17H2,1-3H3,(H,32,33)
InChIKeyUXNADLIXMCIANH-UHFFFAOYSA-N
MW511.04 g/mol
LogP6.74
Rot. Bonds6

About tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate (PubChem CID 58127400) has the molecular formula C28H32ClFN4O2 and a molecular weight of 511.04 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate
PubChem CID58127400
Molecular FormulaC28H32ClFN4O2
Molecular Weight511.04 g/mol
Exact Mass510.22
IUPAC Nametert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C28H32ClFN4O2/c1-28(2,3)36-27(35)34-12-10-19(11-13-34)15-22-16-23(24(29)18-31-22)25-8-5-9-26(33-25)32-17-20-6-4-7-21(30)14-20/h4-9,14,16,18-19H,10-13,15,17H2,1-3H3,(H,32,33)
InChIKeyUXNADLIXMCIANH-UHFFFAOYSA-N
XLogP6.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate (CID 58127400) is tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate?
The InChIKey is UXNADLIXMCIANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O2/c1-28(2,3)36-27(35)34-12-10-19(11-13-34)15-22-16-23(24(29)18-31-22)25-8-5-9-26(33-25)32-17-20-6-4-7-21(30)14-20/h4-9,14,16,18-19H,10-13,15,17H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate has a molecular weight of 511.04 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58127400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).