(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

C33H39F3N4O9S — CID 159896400

IUPAC(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)O.O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1
InChIInChI=1S/C22H20F3N3O5S.C11H19NO4/c23-22(24,25)34(30,31)17-11-9-15(10-12-17)20-26-21(33-27-20)18-8-4-5-13-28(18)19(29)14-32-16-6-2-1-3-7-16;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h1-3,6-7,9-12,18H,4-5,8,13-14H2;8H,4-7H2,1-3H3,(H,13,14)/t18-;8-/m11/s1
InChIKeyNVJYFCJYFBSDIP-XQSBUFHISA-N
MW724.76 g/mol
LogP6.02
Rot. Bonds7

About (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 159896400) has the molecular formula C33H39F3N4O9S and a molecular weight of 724.76 g/mol. Its IUPAC name is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
PubChem CID159896400
Molecular FormulaC33H39F3N4O9S
Molecular Weight724.76 g/mol
Exact Mass724.24
IUPAC Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)O.O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1
InChIInChI=1S/C22H20F3N3O5S.C11H19NO4/c23-22(24,25)34(30,31)17-11-9-15(10-12-17)20-26-21(33-27-20)18-8-4-5-13-28(18)19(29)14-32-16-6-2-1-3-7-16;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h1-3,6-7,9-12,18H,4-5,8,13-14H2;8H,4-7H2,1-3H3,(H,13,14)/t18-;8-/m11/s1
InChIKeyNVJYFCJYFBSDIP-XQSBUFHISA-N
XLogP6.02
TPSA169.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 159896400) is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)O.O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1.
What is the InChIKey of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is NVJYFCJYFBSDIP-XQSBUFHISA-N. The full InChI is InChI=1S/C22H20F3N3O5S.C11H19NO4/c23-22(24,25)34(30,31)17-11-9-15(10-12-17)20-26-21(33-27-20)18-8-4-5-13-28(18)19(29)14-32-16-6-2-1-3-7-16;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h1-3,6-7,9-12,18H,4-5,8,13-14H2;8H,4-7H2,1-3H3,(H,13,14)/t18-;8-/m11/s1.
What are the key properties of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 724.76 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;2-phenoxy-1-[(2R)-2-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159896400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).