tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate

C23H29F2N3O4 — CID 176654113

IUPACtert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(OC(F)F)n1
InChIInChI=1S/C23H29F2N3O4/c1-15-8-9-17(20(26-15)31-21(24)25)14-30-19-7-5-6-18(27-19)16-10-12-28(13-11-16)22(29)32-23(2,3)4/h5-9,16,21H,10-14H2,1-4H3
InChIKeyHTADQNUNXARWLN-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 176654113) has the molecular formula C23H29F2N3O4 and a molecular weight of 449.50 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID176654113
Molecular FormulaC23H29F2N3O4
Molecular Weight449.50 g/mol
Exact Mass449.21
IUPAC Nametert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(OC(F)F)n1
InChIInChI=1S/C23H29F2N3O4/c1-15-8-9-17(20(26-15)31-21(24)25)14-30-19-7-5-6-18(27-19)16-10-12-28(13-11-16)22(29)32-23(2,3)4/h5-9,16,21H,10-14H2,1-4H3
InChIKeyHTADQNUNXARWLN-UHFFFAOYSA-N
XLogP5.08
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate (CID 176654113) is tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate is Cc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(OC(F)F)n1.
What is the InChIKey of tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is HTADQNUNXARWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4/c1-15-8-9-17(20(26-15)31-21(24)25)14-30-19-7-5-6-18(27-19)16-10-12-28(13-11-16)22(29)32-23(2,3)4/h5-9,16,21H,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]methoxy]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 176654113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).