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

C22H32BrF3N2O3 — CID 118307867

IUPACpropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C22H32BrF3N2O3/c1-12(2)30-20(29)19(31-21(5,6)7)16-13(3)27-14(4)17(23)18(16)28-10-8-15(9-11-28)22(24,25)26/h12,15,19H,8-11H2,1-7H3
InChIKeyNCAQPJFSOKSDRI-UHFFFAOYSA-N
MW509.41 g/mol
LogP6.05
Rot. Bonds5

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

propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118307867) has the molecular formula C22H32BrF3N2O3 and a molecular weight of 509.41 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118307867
Molecular FormulaC22H32BrF3N2O3
Molecular Weight509.41 g/mol
Exact Mass508.15
IUPAC Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C22H32BrF3N2O3/c1-12(2)30-20(29)19(31-21(5,6)7)16-13(3)27-14(4)17(23)18(16)28-10-8-15(9-11-28)22(24,25)26/h12,15,19H,8-11H2,1-7H3
InChIKeyNCAQPJFSOKSDRI-UHFFFAOYSA-N
XLogP6.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118307867) is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is NCAQPJFSOKSDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrF3N2O3/c1-12(2)30-20(29)19(31-21(5,6)7)16-13(3)27-14(4)17(23)18(16)28-10-8-15(9-11-28)22(24,25)26/h12,15,19H,8-11H2,1-7H3.
What are the key properties of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 509.41 g/mol, XLogP of 6.05, 5 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-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118307867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).