2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone

C23H22F3N3OS — CID 95818385

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(CC(=O)N2CCC[C@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)cs1
InChIInChI=1S/C23H22F3N3OS/c1-15-27-19(14-31-15)13-22(30)29-11-3-6-21(29)20-5-2-4-18(28-20)12-16-7-9-17(10-8-16)23(24,25)26/h2,4-5,7-10,14,21H,3,6,11-13H2,1H3/t21-/m0/s1
InChIKeyKOTKCEKWLXOJQL-NRFANRHFSA-N
MW445.51 g/mol
LogP5.36
Rot. Bonds5

About 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone

2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 95818385) has the molecular formula C23H22F3N3OS and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID95818385
Molecular FormulaC23H22F3N3OS
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCc1nc(CC(=O)N2CCC[C@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)cs1
InChIInChI=1S/C23H22F3N3OS/c1-15-27-19(14-31-15)13-22(30)29-11-3-6-21(29)20-5-2-4-18(28-20)12-16-7-9-17(10-8-16)23(24,25)26/h2,4-5,7-10,14,21H,3,6,11-13H2,1H3/t21-/m0/s1
InChIKeyKOTKCEKWLXOJQL-NRFANRHFSA-N
XLogP5.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyridin-2-yl-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95818185
2-pyridin-2-yl-1-[(2R)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95818184
N-[2-oxo-2-[(2R)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]acetamide
CID 95818338
pyridin-4-yl-[2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110254529
1-[(2R)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95835363
4-[3-oxo-3-[2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propyl]morpholine-3,5-dione
CID 110122469
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-phenylethanone
CID 110254483
1-[(3R)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95810408
2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 95817972
N,N-dimethyl-2-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]acetamide
CID 95818201
N,N-dimethyl-2-[(2R)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]acetamide
CID 95818200
5-[(2R)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95818341

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone (CID 95818385) is 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone is Cc1nc(CC(=O)N2CCC[C@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is KOTKCEKWLXOJQL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F3N3OS/c1-15-27-19(14-31-15)13-22(30)29-11-3-6-21(29)20-5-2-4-18(28-20)12-16-7-9-17(10-8-16)23(24,25)26/h2,4-5,7-10,14,21H,3,6,11-13H2,1H3/t21-/m0/s1.
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone?
2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 445.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95818385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).