propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate

C18H26BrFN2O3 — CID 118307683

IUPACpropan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(C)(F)CC2)c1Br
InChIInChI=1S/C18H26BrFN2O3/c1-10(2)25-17(24)16(23)13-11(3)21-12(4)14(19)15(13)22-8-6-18(5,20)7-9-22/h10,16,23H,6-9H2,1-5H3/t16-/m0/s1
InChIKeySFKUBICWBUTVII-INIZCTEOSA-N
MW417.32 g/mol
LogP3.77
Rot. Bonds4

About propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate

propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (PubChem CID 118307683) has the molecular formula C18H26BrFN2O3 and a molecular weight of 417.32 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
PubChem CID118307683
Molecular FormulaC18H26BrFN2O3
Molecular Weight417.32 g/mol
Exact Mass416.11
IUPAC Namepropan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(C)(F)CC2)c1Br
InChIInChI=1S/C18H26BrFN2O3/c1-10(2)25-17(24)16(23)13-11(3)21-12(4)14(19)15(13)22-8-6-18(5,20)7-9-22/h10,16,23H,6-9H2,1-5H3/t16-/m0/s1
InChIKeySFKUBICWBUTVII-INIZCTEOSA-N
XLogP3.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (CID 118307683) is propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate is Cc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(C)(F)CC2)c1Br.
What is the InChIKey of propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The InChIKey is SFKUBICWBUTVII-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26BrFN2O3/c1-10(2)25-17(24)16(23)13-11(3)21-12(4)14(19)15(13)22-8-6-18(5,20)7-9-22/h10,16,23H,6-9H2,1-5H3/t16-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 417.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate is sourced from PubChem (CID 118307683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).