1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C17H17F3N2O3S — CID 99786501

IUPAC1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(-c2nc([C@H]3CCCN3C(=O)C(F)(F)F)cs2)cc1OC
InChIInChI=1S/C17H17F3N2O3S/c1-24-13-6-5-10(8-14(13)25-2)15-21-11(9-26-15)12-4-3-7-22(12)16(23)17(18,19)20/h5-6,8-9,12H,3-4,7H2,1-2H3/t12-/m1/s1
InChIKeyLYJAXELAQAJONK-GFCCVEGCSA-N
MW386.40 g/mol
LogP4.05
Rot. Bonds4

About 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 99786501) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID99786501
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(-c2nc([C@H]3CCCN3C(=O)C(F)(F)F)cs2)cc1OC
InChIInChI=1S/C17H17F3N2O3S/c1-24-13-6-5-10(8-14(13)25-2)15-21-11(9-26-15)12-4-3-7-22(12)16(23)17(18,19)20/h5-6,8-9,12H,3-4,7H2,1-2H3/t12-/m1/s1
InChIKeyLYJAXELAQAJONK-GFCCVEGCSA-N
XLogP4.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 46655966
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 41367949
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093
6-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 27439607
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 39334602
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119468701
2-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 24621472
2-(3,4-dimethoxyphenyl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
CID 29109661
(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 33225684
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112810678
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 33225688

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 99786501) is 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is COc1ccc(-c2nc([C@H]3CCCN3C(=O)C(F)(F)F)cs2)cc1OC.
What is the InChIKey of 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is LYJAXELAQAJONK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-24-13-6-5-10(8-14(13)25-2)15-21-11(9-26-15)12-4-3-7-22(12)16(23)17(18,19)20/h5-6,8-9,12H,3-4,7H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 386.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 99786501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).