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

C18H24BrF3N2O2 — CID 145227436

IUPACpropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C18H24BrF3N2O2/c1-10(2)26-15(25)9-14-11(3)23-12(4)16(19)17(14)24-7-5-13(6-8-24)18(20,21)22/h10,13H,5-9H2,1-4H3
InChIKeyNYQITTWQAFDKCE-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.73
Rot. Bonds4

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

propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate (PubChem CID 145227436) has the molecular formula C18H24BrF3N2O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate
PubChem CID145227436
Molecular FormulaC18H24BrF3N2O2
Molecular Weight437.30 g/mol
Exact Mass436.10
IUPAC Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C18H24BrF3N2O2/c1-10(2)26-15(25)9-14-11(3)23-12(4)16(19)17(14)24-7-5-13(6-8-24)18(20,21)22/h10,13H,5-9H2,1-4H3
InChIKeyNYQITTWQAFDKCE-UHFFFAOYSA-N
XLogP4.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.73
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-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate (CID 145227436) is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate is Cc1nc(C)c(CC(=O)OC(C)C)c(N2CCC(C(F)(F)F)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate?
The InChIKey is NYQITTWQAFDKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O2/c1-10(2)26-15(25)9-14-11(3)23-12(4)16(19)17(14)24-7-5-13(6-8-24)18(20,21)22/h10,13H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate?
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate has a molecular weight of 437.30 g/mol, XLogP of 4.73, 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-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 145227436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).