(3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H17F3N2O3S — CID 166317983

IUPAC(3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nc(C(=O)N2C[C@@H](c3ccccc3)[C@@](C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C18H17F3N2O3S/c1-2-14-22-13(9-27-14)15(24)23-8-12(11-6-4-3-5-7-11)17(10-23,16(25)26)18(19,20)21/h3-7,9,12H,2,8,10H2,1H3,(H,25,26)/t12-,17-/m0/s1
InChIKeyFFDRIVBLYHGTHF-SJCJKPOMSA-N
MW398.41 g/mol
LogP3.58
Rot. Bonds4

About (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 166317983) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID166317983
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name(3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nc(C(=O)N2C[C@@H](c3ccccc3)[C@@](C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C18H17F3N2O3S/c1-2-14-22-13(9-27-14)15(24)23-8-12(11-6-4-3-5-7-11)17(10-23,16(25)26)18(19,20)21/h3-7,9,12H,2,8,10H2,1H3,(H,25,26)/t12-,17-/m0/s1
InChIKeyFFDRIVBLYHGTHF-SJCJKPOMSA-N
XLogP3.58
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-1,3-thiazol-4-yl)-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methanone
CID 126451698
[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124588883
(3aS,6aR)-2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683636
1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 137342694
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950781
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 120745179
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 120625875
(2-ethyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 58168456
(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133115875
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 166317983) is (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1nc(C(=O)N2C[C@@H](c3ccccc3)[C@@](C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FFDRIVBLYHGTHF-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-2-14-22-13(9-27-14)15(24)23-8-12(11-6-4-3-5-7-11)17(10-23,16(25)26)18(19,20)21/h3-7,9,12H,2,8,10H2,1H3,(H,25,26)/t12-,17-/m0/s1.
What are the key properties of (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2-ethyl-1,3-thiazole-4-carbonyl)-4-phenyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166317983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).