[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

C20H17F4N3OS — CID 42641503

IUPAC[(3R)-3-[(4-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](Nc3nc4c(F)cccc4s3)C2)c1
InChIInChI=1S/C20H17F4N3OS/c1-11-5-6-14(20(22,23)24)13(9-11)18(28)27-8-7-12(10-27)25-19-26-17-15(21)3-2-4-16(17)29-19/h2-6,9,12H,7-8,10H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyJIODBCNBYQPARY-GFCCVEGCSA-N
MW423.44 g/mol
LogP5.09
Rot. Bonds3

About [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 42641503) has the molecular formula C20H17F4N3OS and a molecular weight of 423.44 g/mol. Its IUPAC name is [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
PubChem CID42641503
Molecular FormulaC20H17F4N3OS
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name[(3R)-3-[(4-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](Nc3nc4c(F)cccc4s3)C2)c1
InChIInChI=1S/C20H17F4N3OS/c1-11-5-6-14(20(22,23)24)13(9-11)18(28)27-8-7-12(10-27)25-19-26-17-15(21)3-2-4-16(17)29-19/h2-6,9,12H,7-8,10H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyJIODBCNBYQPARY-GFCCVEGCSA-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

Analyze [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (CID 42641503) is [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(4-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](Nc3nc4c(F)cccc4s3)C2)c1.
What is the InChIKey of [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is JIODBCNBYQPARY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F4N3OS/c1-11-5-6-14(20(22,23)24)13(9-11)18(28)27-8-7-12(10-27)25-19-26-17-15(21)3-2-4-16(17)29-19/h2-6,9,12H,7-8,10H2,1H3,(H,25,26)/t12-/m1/s1.
What are the key properties of [(3R)-3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[(4-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-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42641503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).