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

C18H26BrFN2O2 — CID 138497856

IUPACpropan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CCC(C)(F)CC2)c1Br
InChIInChI=1S/C18H26BrFN2O2/c1-11(2)24-15(23)10-14-12(3)21-13(4)16(19)17(14)22-8-6-18(5,20)7-9-22/h11H,6-10H2,1-5H3
InChIKeyUQEHBIUBHFSXLA-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.28
Rot. Bonds4

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

propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 138497856) has the molecular formula C18H26BrFN2O2 and a molecular weight of 401.32 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID138497856
Molecular FormulaC18H26BrFN2O2
Molecular Weight401.32 g/mol
Exact Mass400.12
IUPAC Namepropan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CCC(C)(F)CC2)c1Br
InChIInChI=1S/C18H26BrFN2O2/c1-11(2)24-15(23)10-14-12(3)21-13(4)16(19)17(14)22-8-6-18(5,20)7-9-22/h11H,6-10H2,1-5H3
InChIKeyUQEHBIUBHFSXLA-UHFFFAOYSA-N
XLogP4.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate (CID 138497856) is propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(CC(=O)OC(C)C)c(N2CCC(C)(F)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is UQEHBIUBHFSXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFN2O2/c1-11(2)24-15(23)10-14-12(3)21-13(4)16(19)17(14)22-8-6-18(5,20)7-9-22/h11H,6-10H2,1-5H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate?
propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 401.32 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 138497856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).