(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H19F3N2O2S — CID 122045457

IUPAC(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(CCc3ccccc3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)15-11-23(10-14(15)17(24)25)9-13-8-22-16(26-13)7-6-12-4-2-1-3-5-12/h1-5,8,14-15H,6-7,9-11H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyQMSYTUURDQZIMD-HUUCEWRRSA-N
MW384.42 g/mol
LogP3.62
Rot. Bonds6

About (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045457) 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-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045457
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(CCc3ccccc3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)15-11-23(10-14(15)17(24)25)9-13-8-22-16(26-13)7-6-12-4-2-1-3-5-12/h1-5,8,14-15H,6-7,9-11H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyQMSYTUURDQZIMD-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

(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 164632223
2-[5-[[3-[(3,4-Difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 169716017
(3S*,4R*)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70743215
2-[5-(4-Fluorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 83850916
2-[2-[(4-Fluorophenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 84170641
3-[5-(4-Fluorophenyl)-1,3-thiazol-2-yl]propanoic acid
CID 84170653
3-[5-(2-Fluorophenyl)-1,3-thiazol-2-yl]propanoic acid
CID 84170654
3-[5-(3-Fluorophenyl)-1,3-thiazol-2-yl]propanoic acid
CID 84170655
2-[2-[2-(2-Fluorophenyl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 84199022
2-[2-[2-(3-Fluorophenyl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 84199023
2-[2-[2-(4-Fluorophenyl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 84199024
3-[5-(2,5-Difluorophenyl)-1,3-thiazol-2-yl]propanoic acid
CID 84206594

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045457) is (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc(CCc3ccccc3)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QMSYTUURDQZIMD-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c19-18(20,21)15-11-23(10-14(15)17(24)25)9-13-8-22-16(26-13)7-6-12-4-2-1-3-5-12/h1-5,8,14-15H,6-7,9-11H2,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-(2-phenylethyl)-1,3-thiazol-5-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-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).