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

C22H34BrFN2O3 — CID 118307738

IUPACpropan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(F)CC2)c1Br
InChIInChI=1S/C22H34BrFN2O3/c1-13(2)28-20(27)19(29-21(5,6)7)16-14(3)25-15(4)17(23)18(16)26-11-9-22(8,24)10-12-26/h13,19H,9-12H2,1-8H3/t19-/m0/s1
InChIKeyBOKJOEYZMDMNKP-IBGZPJMESA-N
MW473.43 g/mol
LogP5.60
Rot. Bonds5

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

propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118307738) has the molecular formula C22H34BrFN2O3 and a molecular weight of 473.43 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-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118307738
Molecular FormulaC22H34BrFN2O3
Molecular Weight473.43 g/mol
Exact Mass472.17
IUPAC Namepropan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(F)CC2)c1Br
InChIInChI=1S/C22H34BrFN2O3/c1-13(2)28-20(27)19(29-21(5,6)7)16-14(3)25-15(4)17(23)18(16)26-11-9-22(8,24)10-12-26/h13,19H,9-12H2,1-8H3/t19-/m0/s1
InChIKeyBOKJOEYZMDMNKP-IBGZPJMESA-N
XLogP5.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
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-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118307738) is propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
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-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c([C@H](OC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BOKJOEYZMDMNKP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34BrFN2O3/c1-13(2)28-20(27)19(29-21(5,6)7)16-14(3)25-15(4)17(23)18(16)26-11-9-22(8,24)10-12-26/h13,19H,9-12H2,1-8H3/t19-/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-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 473.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 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-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118307738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).