ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

C20H28FN5O3 — CID 169096230

IUPACethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3CO)nc2CC)C1
InChIInChI=1S/C20H28FN5O3/c1-4-15-20(26-8-6-7-13(11-26)9-18(28)29-5-2)14(21)10-16(22-15)19-17(12-27)25(3)24-23-19/h10,13,27H,4-9,11-12H2,1-3H3
InChIKeyQUFPKUHWBWMGBG-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.24
Rot. Bonds7

About ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096230) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID169096230
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Nameethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3CO)nc2CC)C1
InChIInChI=1S/C20H28FN5O3/c1-4-15-20(26-8-6-7-13(11-26)9-18(28)29-5-2)14(21)10-16(22-15)19-17(12-27)25(3)24-23-19/h10,13,27H,4-9,11-12H2,1-3H3
InChIKeyQUFPKUHWBWMGBG-UHFFFAOYSA-N
XLogP2.24
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 169096230) is ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(c2c(F)cc(-c3nnn(C)c3CO)nc2CC)C1.
What is the InChIKey of ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is QUFPKUHWBWMGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-4-15-20(26-8-6-7-13(11-26)9-18(28)29-5-2)14(21)10-16(22-15)19-17(12-27)25(3)24-23-19/h10,13,27H,4-9,11-12H2,1-3H3.
What are the key properties of ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 405.47 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-ethyl-4-fluoro-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).