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

C11H9F6N3O3S — CID 122091232

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ncc(C(F)(F)F)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9F6N3O3S/c12-10(13,14)5-3-20(2-4(5)7(21)22)9(23)19-8-18-1-6(24-8)11(15,16)17/h1,4-5H,2-3H2,(H,21,22)(H,18,19,23)/t4-,5-/m1/s1
InChIKeyYXTRYAKJQAXJIW-RFZPGFLSSA-N
MW377.27 g/mol
LogP2.89
Rot. Bonds2

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

(3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122091232) has the molecular formula C11H9F6N3O3S and a molecular weight of 377.27 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122091232
Molecular FormulaC11H9F6N3O3S
Molecular Weight377.27 g/mol
Exact Mass377.03
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ncc(C(F)(F)F)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9F6N3O3S/c12-10(13,14)5-3-20(2-4(5)7(21)22)9(23)19-8-18-1-6(24-8)11(15,16)17/h1,4-5H,2-3H2,(H,21,22)(H,18,19,23)/t4-,5-/m1/s1
InChIKeyYXTRYAKJQAXJIW-RFZPGFLSSA-N
XLogP2.89
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122091232) is (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2ncc(C(F)(F)F)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YXTRYAKJQAXJIW-RFZPGFLSSA-N. The full InChI is InChI=1S/C11H9F6N3O3S/c12-10(13,14)5-3-20(2-4(5)7(21)22)9(23)19-8-18-1-6(24-8)11(15,16)17/h1,4-5H,2-3H2,(H,21,22)(H,18,19,23)/t4-,5-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 377.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122091232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).