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

C19H15F4N3O2S — CID 42641277

IUPAC[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C19H15F4N3O2S/c20-11-5-6-14-16(9-11)29-18(25-14)24-12-7-8-26(10-12)17(27)13-3-1-2-4-15(13)28-19(21,22)23/h1-6,9,12H,7-8,10H2,(H,24,25)/t12-/m1/s1
InChIKeyLLSCKATXCRKYFT-GFCCVEGCSA-N
MW425.41 g/mol
LogP4.66
Rot. Bonds4

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

[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 42641277) has the molecular formula C19H15F4N3O2S and a molecular weight of 425.41 g/mol. Its IUPAC name is [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID42641277
Molecular FormulaC19H15F4N3O2S
Molecular Weight425.41 g/mol
Exact Mass425.08
IUPAC Name[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C19H15F4N3O2S/c20-11-5-6-14-16(9-11)29-18(25-14)24-12-7-8-26(10-12)17(27)13-3-1-2-4-15(13)28-19(21,22)23/h1-6,9,12H,7-8,10H2,(H,24,25)/t12-/m1/s1
InChIKeyLLSCKATXCRKYFT-GFCCVEGCSA-N
XLogP4.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 158145698
(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 42641272
[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 74834753
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 44628599
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 68972237
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 158187288
[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42641165
[3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 89166717
(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone
CID 133316892
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
CID 87662174
[3-[(6,7-difluoroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 74829936

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 42641277) is [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1.
What is the InChIKey of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is LLSCKATXCRKYFT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H15F4N3O2S/c20-11-5-6-14-16(9-11)29-18(25-14)24-12-7-8-26(10-12)17(27)13-3-1-2-4-15(13)28-19(21,22)23/h1-6,9,12H,7-8,10H2,(H,24,25)/t12-/m1/s1.
What are the key properties of [(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 425.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 42641277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).