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

C18H22BrF3N2O3 — CID 118307679

IUPACpropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C18H22BrF3N2O3/c1-9(2)27-17(26)16(25)13-10(3)23-11(4)14(19)15(13)24-7-5-12(6-8-24)18(20,21)22/h9,12H,5-8H2,1-4H3
InChIKeyPEHPSECWIZMDIB-UHFFFAOYSA-N
MW451.28 g/mol
LogP4.37
Rot. Bonds4

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

propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate (PubChem CID 118307679) has the molecular formula C18H22BrF3N2O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate
PubChem CID118307679
Molecular FormulaC18H22BrF3N2O3
Molecular Weight451.28 g/mol
Exact Mass450.08
IUPAC Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C18H22BrF3N2O3/c1-9(2)27-17(26)16(25)13-10(3)23-11(4)14(19)15(13)24-7-5-12(6-8-24)18(20,21)22/h9,12H,5-8H2,1-4H3
InChIKeyPEHPSECWIZMDIB-UHFFFAOYSA-N
XLogP4.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate (CID 118307679) is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=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]-2-oxoacetate?
The InChIKey is PEHPSECWIZMDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N2O3/c1-9(2)27-17(26)16(25)13-10(3)23-11(4)14(19)15(13)24-7-5-12(6-8-24)18(20,21)22/h9,12H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-oxoacetate has a molecular weight of 451.28 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2-oxoacetate is sourced from PubChem (CID 118307679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).