(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one

C18H17F6N3O4S2 — CID 58348235

IUPAC(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
SMILESCC(C)([C@@H]1CCN(c2nnc(C(F)(F)F)s2)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O4S2/c1-16(2,33(29,30)12-5-3-4-11(9-12)31-18(22,23)24)10-6-7-27(13(28)8-10)15-26-25-14(32-15)17(19,20)21/h3-5,9-10H,6-8H2,1-2H3/t10-/m1/s1
InChIKeyADSBFZVBEJOMFP-SNVBAGLBSA-N
MW517.47 g/mol
LogP4.45
Rot. Bonds5

About (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one

(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one (PubChem CID 58348235) has the molecular formula C18H17F6N3O4S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
PubChem CID58348235
Molecular FormulaC18H17F6N3O4S2
Molecular Weight517.47 g/mol
Exact Mass517.06
IUPAC Name(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
SMILESCC(C)([C@@H]1CCN(c2nnc(C(F)(F)F)s2)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O4S2/c1-16(2,33(29,30)12-5-3-4-11(9-12)31-18(22,23)24)10-6-7-27(13(28)8-10)15-26-25-14(32-15)17(19,20)21/h3-5,9-10H,6-8H2,1-2H3/t10-/m1/s1
InChIKeyADSBFZVBEJOMFP-SNVBAGLBSA-N
XLogP4.45
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 58348297
methane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 160971156
methane;(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 160971157
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31912931
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55908059

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one?
The IUPAC name of (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one (CID 58348235) is (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one.
What is the SMILES notation for (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one?
The canonical SMILES for (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one is CC(C)([C@@H]1CCN(c2nnc(C(F)(F)F)s2)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one?
The InChIKey is ADSBFZVBEJOMFP-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17F6N3O4S2/c1-16(2,33(29,30)12-5-3-4-11(9-12)31-18(22,23)24)10-6-7-27(13(28)8-10)15-26-25-14(32-15)17(19,20)21/h3-5,9-10H,6-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one?
(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one has a molecular weight of 517.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one is sourced from PubChem (CID 58348235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).