(3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H15F3N2O3S — CID 120951688

IUPAC(3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2cccc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c2)cs1
InChIInChI=1S/C17H15F3N2O3S/c1-9-21-14(8-26-9)10-3-2-4-11(5-10)15(23)22-6-12(16(24)25)13(7-22)17(18,19)20/h2-5,8,12-13H,6-7H2,1H3,(H,24,25)/t12-,13-/m1/s1
InChIKeyYQQLJHIAFPTFMK-CHWSQXEVSA-N
MW384.38 g/mol
LogP3.45
Rot. Bonds3

About (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951688) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951688
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name(3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2cccc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c2)cs1
InChIInChI=1S/C17H15F3N2O3S/c1-9-21-14(8-26-9)10-3-2-4-11(5-10)15(23)22-6-12(16(24)25)13(7-22)17(18,19)20/h2-5,8,12-13H,6-7H2,1H3,(H,24,25)/t12-,13-/m1/s1
InChIKeyYQQLJHIAFPTFMK-CHWSQXEVSA-N
XLogP3.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-piperazin-1-ylmethanone
CID 143900231
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 119486276
3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119259285
(3S,4S)-1-[3-(propanoylamino)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950477
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 124690212
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 119633701
(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950441
(3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950344
[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 67170785
(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112197

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951688) is (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(-c2cccc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c2)cs1.
What is the InChIKey of (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YQQLJHIAFPTFMK-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-9-21-14(8-26-9)10-3-2-4-11(5-10)15(23)22-6-12(16(24)25)13(7-22)17(18,19)20/h2-5,8,12-13H,6-7H2,1H3,(H,24,25)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).