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

C18H19F3N2O2S — CID 120954333

IUPAC(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2csc(CCc3ccccc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)15-10-23(9-14(15)17(24)25)8-13-11-26-16(22-13)7-6-12-4-2-1-3-5-12/h1-5,11,14-15H,6-10H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyUVBZLVXAUKFFLJ-HUUCEWRRSA-N
MW384.42 g/mol
LogP3.62
Rot. Bonds6

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

(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954333) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954333
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2csc(CCc3ccccc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)15-10-23(9-14(15)17(24)25)8-13-11-26-16(22-13)7-6-12-4-2-1-3-5-12/h1-5,11,14-15H,6-10H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyUVBZLVXAUKFFLJ-HUUCEWRRSA-N
XLogP3.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[Benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 75447113
(1R*,5S*,6r)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 77089861
methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate
CID 97160598
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744029
(3S*,4R*)-4-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 133114959
(3S,4R)-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 71240102
2-[2-[2-Oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethyl]-1,3-thiazol-4-yl]acetic acid
CID 89507477
1-[4-(2,4-Difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 175111552
Methyl 1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 24244760
1-benzyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56347267
Methyl 3-[ethyl-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]amino]-2-methylpropanoate
CID 56409281
(3S,4R)-4-(4-fluorophenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70733643

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954333) is (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2csc(CCc3ccccc3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UVBZLVXAUKFFLJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c19-18(20,21)15-10-23(9-14(15)17(24)25)8-13-11-26-16(22-13)7-6-12-4-2-1-3-5-12/h1-5,11,14-15H,6-10H2,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).