[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

C20H17F4N3OS — CID 42641388

IUPAC[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C20H17F4N3OS/c1-11-2-4-15(20(22,23)24)14(8-11)18(28)27-7-6-13(10-27)25-19-26-16-5-3-12(21)9-17(16)29-19/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyOULUVSGIJGYZLW-CYBMUJFWSA-N
MW423.44 g/mol
LogP5.09
Rot. Bonds3

About [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 42641388) has the molecular formula C20H17F4N3OS and a molecular weight of 423.44 g/mol. Its IUPAC name is [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
PubChem CID42641388
Molecular FormulaC20H17F4N3OS
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C20H17F4N3OS/c1-11-2-4-15(20(22,23)24)14(8-11)18(28)27-7-6-13(10-27)25-19-26-16-5-3-12(21)9-17(16)29-19/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyOULUVSGIJGYZLW-CYBMUJFWSA-N
XLogP5.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (CID 42641388) is [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)cc4s3)C2)c1.
What is the InChIKey of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is OULUVSGIJGYZLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17F4N3OS/c1-11-2-4-15(20(22,23)24)14(8-11)18(28)27-7-6-13(10-27)25-19-26-16-5-3-12(21)9-17(16)29-19/h2-5,8-9,13H,6-7,10H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 423.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42641388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).