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

C16H15F3N2O2S — CID 122045436

IUPAC(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)12-7-21(6-11(12)15(22)23)8-14-20-13(9-24-14)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,22,23)/t11-,12-/m1/s1
InChIKeyWGFJZIZUNAFXAG-VXGBXAGGSA-N
MW356.37 g/mol
LogP3.51
Rot. Bonds4

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

(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045436) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045436
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Name(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)12-7-21(6-11(12)15(22)23)8-14-20-13(9-24-14)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,22,23)/t11-,12-/m1/s1
InChIKeyWGFJZIZUNAFXAG-VXGBXAGGSA-N
XLogP3.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(4-phenylthiophen-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045463
(2R,3R)-2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylic acid
CID 122124812
2-[(3S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]acetamide
CID 97160299
(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
CID 91778652
(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038220
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
CID 70718779
2-[(4,4-difluoropiperidin-1-yl)methyl]-4-phenyl-1,3-thiazole
CID 77095750
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954532
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
4-[[2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 30485988

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045436) is (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2nc(-c3ccccc3)cs2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WGFJZIZUNAFXAG-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c17-16(18,19)12-7-21(6-11(12)15(22)23)8-14-20-13(9-24-14)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 356.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).