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

C19H21F6N3O4S2 — CID 160971156

IUPACmethane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
SMILESC.CC(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.CH4/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;1H4/t10-;/m1./s1
InChIKeySYGQLPWXVSSVOK-HNCPQSOCSA-N
MW533.52 g/mol
LogP5.09
Rot. Bonds5

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

methane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one (PubChem CID 160971156) has the molecular formula C19H21F6N3O4S2 and a molecular weight of 533.52 g/mol. Its IUPAC name is methane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Namemethane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
PubChem CID160971156
Molecular FormulaC19H21F6N3O4S2
Molecular Weight533.52 g/mol
Exact Mass533.09
IUPAC Namemethane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
SMILESC.CC(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.CH4/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;1H4/t10-;/m1./s1
InChIKeySYGQLPWXVSSVOK-HNCPQSOCSA-N
XLogP5.09
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 58348235
(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one
CID 58348297
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 methane;(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 methane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one (CID 160971156) is methane;(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 methane;(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 methane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one is C.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 methane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one?
The InChIKey is SYGQLPWXVSSVOK-HNCPQSOCSA-N. The full InChI is InChI=1S/C18H17F6N3O4S2.CH4/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;1H4/t10-;/m1./s1.
What are the key properties of methane;(4R)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-one?
methane;(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 533.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(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 160971156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).