tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate

C25H35F2N5O4 — CID 166105549

IUPACtert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1C1CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C25H35F2N5O4/c1-16-18(17-12-25(26,27)15-32(13-17)23(33)36-24(2,3)4)9-10-19(28-16)22-20(31(5)30-29-22)14-35-21-8-6-7-11-34-21/h9-10,17,21H,6-8,11-15H2,1-5H3
InChIKeyGYGOBHHFTLFSDJ-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 166105549) has the molecular formula C25H35F2N5O4 and a molecular weight of 507.58 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID166105549
Molecular FormulaC25H35F2N5O4
Molecular Weight507.58 g/mol
Exact Mass507.27
IUPAC Nametert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1C1CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C25H35F2N5O4/c1-16-18(17-12-25(26,27)15-32(13-17)23(33)36-24(2,3)4)9-10-19(28-16)22-20(31(5)30-29-22)14-35-21-8-6-7-11-34-21/h9-10,17,21H,6-8,11-15H2,1-5H3
InChIKeyGYGOBHHFTLFSDJ-UHFFFAOYSA-N
XLogP4.59
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate (CID 166105549) is tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate is Cc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1C1CN(C(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is GYGOBHHFTLFSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O4/c1-16-18(17-12-25(26,27)15-32(13-17)23(33)36-24(2,3)4)9-10-19(28-16)22-20(31(5)30-29-22)14-35-21-8-6-7-11-34-21/h9-10,17,21H,6-8,11-15H2,1-5H3.
What are the key properties of tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 166105549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).