propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C26H33F3N2O7S — CID 66672619

IUPACpropan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N2O5S.C2HF3O2/c1-17(2)31-24(27)26-13-11-19(12-14-26)16-30-21-7-10-23(25-15-21)20-5-8-22(9-6-20)32(28,29)18(3)4;3-2(4,5)1(6)7/h5-10,15,17-19H,11-14,16H2,1-4H3;(H,6,7)
InChIKeyQHHIHKBRPUPCMK-UHFFFAOYSA-N
MW574.62 g/mol
LogP5.20
Rot. Bonds7

About propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66672619) has the molecular formula C26H33F3N2O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66672619
Molecular FormulaC26H33F3N2O7S
Molecular Weight574.62 g/mol
Exact Mass574.20
IUPAC Namepropan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N2O5S.C2HF3O2/c1-17(2)31-24(27)26-13-11-19(12-14-26)16-30-21-7-10-23(25-15-21)20-5-8-22(9-6-20)32(28,29)18(3)4;3-2(4,5)1(6)7/h5-10,15,17-19H,11-14,16H2,1-4H3;(H,6,7)
InChIKeyQHHIHKBRPUPCMK-UHFFFAOYSA-N
XLogP5.20
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-[[6-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24992753
propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66672691
propan-2-yl 4-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24996555
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 24993713
CID 163623911
CID 163623911
propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 66822079
N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide
CID 87100228
propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59177814
propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 59177766
4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 91186698
propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylamino)sulfanylphenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 143689769

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 66672619) is propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QHHIHKBRPUPCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S.C2HF3O2/c1-17(2)31-24(27)26-13-11-19(12-14-26)16-30-21-7-10-23(25-15-21)20-5-8-22(9-6-20)32(28,29)18(3)4;3-2(4,5)1(6)7/h5-10,15,17-19H,11-14,16H2,1-4H3;(H,6,7).
What are the key properties of propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 574.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66672619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).