(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H13F3N4O3S — CID 122076891

IUPAC(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2nc(-c3ccccc3)ns2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H13F3N4O3S/c16-15(17,18)10-7-22(6-9(10)12(23)24)14(25)20-13-19-11(21-26-13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,23,24)(H,19,20,21,25)/t9-,10-/m1/s1
InChIKeyRXMQCKFBWLXHCD-NXEZZACHSA-N
MW386.36 g/mol
LogP2.93
Rot. Bonds3

About (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122076891) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122076891
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC Name(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2nc(-c3ccccc3)ns2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H13F3N4O3S/c16-15(17,18)10-7-22(6-9(10)12(23)24)14(25)20-13-19-11(21-26-13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,23,24)(H,19,20,21,25)/t9-,10-/m1/s1
InChIKeyRXMQCKFBWLXHCD-NXEZZACHSA-N
XLogP2.93
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)morpholine-4-carboxamide
CID 48739001
3-N-ethyl-1-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1,3-dicarboxamide
CID 71862261
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(2S)-2-phenyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)morpholine-4-carboxamide
CID 97201689
(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074524
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075015
4-N,4-N-dimethyl-1-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1,4-dicarboxamide
CID 46984995
(3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086588
(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122085813
(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074009

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122076891) is (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2nc(-c3ccccc3)ns2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RXMQCKFBWLXHCD-NXEZZACHSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c16-15(17,18)10-7-22(6-9(10)12(23)24)14(25)20-13-19-11(21-26-13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,23,24)(H,19,20,21,25)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122076891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).