(4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C20H18F3N3O2S — CID 139298286

IUPAC(4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(C(F)(F)F)nc3)cc(OC(C)[C@H]3CNC(=O)C3)c2s1
InChIInChI=1S/C20H18F3N3O2S/c1-10(14-7-18(27)25-9-14)28-16-6-13(5-15-19(16)29-11(2)26-15)12-3-4-17(24-8-12)20(21,22)23/h3-6,8,10,14H,7,9H2,1-2H3,(H,25,27)/t10?,14-/m1/s1
InChIKeyWQUJIIVHAOUKAD-LNUXAPHWSA-N
MW421.44 g/mol
LogP4.59
Rot. Bonds4

About (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 139298286) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID139298286
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name(4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(C(F)(F)F)nc3)cc(OC(C)[C@H]3CNC(=O)C3)c2s1
InChIInChI=1S/C20H18F3N3O2S/c1-10(14-7-18(27)25-9-14)28-16-6-13(5-15-19(16)29-11(2)26-15)12-3-4-17(24-8-12)20(21,22)23/h3-6,8,10,14H,7,9H2,1-2H3,(H,25,27)/t10?,14-/m1/s1
InChIKeyWQUJIIVHAOUKAD-LNUXAPHWSA-N
XLogP4.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 139298286) is (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is Cc1nc2cc(-c3ccc(C(F)(F)F)nc3)cc(OC(C)[C@H]3CNC(=O)C3)c2s1.
What is the InChIKey of (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is WQUJIIVHAOUKAD-LNUXAPHWSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-10(14-7-18(27)25-9-14)28-16-6-13(5-15-19(16)29-11(2)26-15)12-3-4-17(24-8-12)20(21,22)23/h3-6,8,10,14H,7,9H2,1-2H3,(H,25,27)/t10?,14-/m1/s1.
What are the key properties of (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
(4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 421.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 139298286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).