tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C27H39F2N5O4 — CID 175538270

IUPACtert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1N1CC(CC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C27H39F2N5O4/c1-6-19-21(34-15-18(14-27(28,29)17-34)13-23(35)38-26(2,3)4)11-10-20(30-19)25-22(33(5)32-31-25)16-37-24-9-7-8-12-36-24/h10-11,18,24H,6-9,12-17H2,1-5H3
InChIKeyJYMPBZCSQFFYBA-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.68
Rot. Bonds8

About tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 175538270) has the molecular formula C27H39F2N5O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID175538270
Molecular FormulaC27H39F2N5O4
Molecular Weight535.64 g/mol
Exact Mass535.30
IUPAC Nametert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1N1CC(CC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C27H39F2N5O4/c1-6-19-21(34-15-18(14-27(28,29)17-34)13-23(35)38-26(2,3)4)11-10-20(30-19)25-22(33(5)32-31-25)16-37-24-9-7-8-12-36-24/h10-11,18,24H,6-9,12-17H2,1-5H3
InChIKeyJYMPBZCSQFFYBA-UHFFFAOYSA-N
XLogP4.68
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 175538270) is tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1N1CC(CC(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is JYMPBZCSQFFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2N5O4/c1-6-19-21(34-15-18(14-27(28,29)17-34)13-23(35)38-26(2,3)4)11-10-20(30-19)25-22(33(5)32-31-25)16-37-24-9-7-8-12-36-24/h10-11,18,24H,6-9,12-17H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 535.64 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 175538270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).