propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate

C24H30F3N3O5S — CID 153377886

IUPACpropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate
SMILESCc1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C24H30F3N3O5S/c1-15(2)34-21(31)12-18-16(3)28-14-19(22(18)30-10-8-23(4,5)9-11-30)20-7-6-17(13-29-20)35-36(32,33)24(25,26)27/h6-7,13-15H,8-12H2,1-5H3
InChIKeyJHLXODVFHHDJJN-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.80
Rot. Bonds7

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate (PubChem CID 153377886) has the molecular formula C24H30F3N3O5S and a molecular weight of 529.58 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate
PubChem CID153377886
Molecular FormulaC24H30F3N3O5S
Molecular Weight529.58 g/mol
Exact Mass529.19
IUPAC Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate
SMILESCc1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C24H30F3N3O5S/c1-15(2)34-21(31)12-18-16(3)28-14-19(22(18)30-10-8-23(4,5)9-11-30)20-7-6-17(13-29-20)35-36(32,33)24(25,26)27/h6-7,13-15H,8-12H2,1-5H3
InChIKeyJHLXODVFHHDJJN-UHFFFAOYSA-N
XLogP4.80
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutoxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 135216480
2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 153377841
propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 135216719
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
CID 135216240
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
CID 146281947
2-[5-[5-(cyclopentylmethoxy)-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
CID 146281809
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
CID 135216432
2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
CID 135216709
2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 153377803
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
CID 146281938
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398956
propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 135216684

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate (CID 153377886) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate is Cc1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate?
The InChIKey is JHLXODVFHHDJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O5S/c1-15(2)34-21(31)12-18-16(3)28-14-19(22(18)30-10-8-23(4,5)9-11-30)20-7-6-17(13-29-20)35-36(32,33)24(25,26)27/h6-7,13-15H,8-12H2,1-5H3.
What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate?
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate has a molecular weight of 529.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate is sourced from PubChem (CID 153377886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).