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

C17H17F3N2O2S — CID 120954609

IUPAC(3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2csc(Cc3ccccc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)14-9-22(8-13(14)16(23)24)7-12-10-25-15(21-12)6-11-4-2-1-3-5-11/h1-5,10,13-14H,6-9H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyFSHIOFFEOPOOHE-ZIAGYGMSSA-N
MW370.40 g/mol
LogP3.43
Rot. Bonds5

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

(3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954609) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954609
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name(3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2csc(Cc3ccccc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)14-9-22(8-13(14)16(23)24)7-12-10-25-15(21-12)6-11-4-2-1-3-5-11/h1-5,10,13-14H,6-9H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyFSHIOFFEOPOOHE-ZIAGYGMSSA-N
XLogP3.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.43
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
3-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid
CID 82122537
1-[4-(2,4-Difluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 175111552
2-[4-[2-(Trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetic acid
CID 3981433
Methyl 1-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 24244760
1-{[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]acetyl}piperidine-4-carboxylic acid
CID 29131222
1-{[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]acetyl}piperidine-4-carboxylic acid
CID 45494502

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954609) is (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2csc(Cc3ccccc3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FSHIOFFEOPOOHE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c18-17(19,20)14-9-22(8-13(14)16(23)24)7-12-10-25-15(21-12)6-11-4-2-1-3-5-11/h1-5,10,13-14H,6-9H2,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).