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

C10H8F6N2O2S — CID 122063706

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncc(C(F)(F)F)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H8F6N2O2S/c11-9(12,13)5-3-18(2-4(5)7(19)20)8-17-1-6(21-8)10(14,15)16/h1,4-5H,2-3H2,(H,19,20)/t4-,5-/m1/s1
InChIKeyQKIVWEBDJXRNRS-RFZPGFLSSA-N
MW334.24 g/mol
LogP2.86
Rot. Bonds2

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

(3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122063706) has the molecular formula C10H8F6N2O2S and a molecular weight of 334.24 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122063706
Molecular FormulaC10H8F6N2O2S
Molecular Weight334.24 g/mol
Exact Mass334.02
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncc(C(F)(F)F)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H8F6N2O2S/c11-9(12,13)5-3-18(2-4(5)7(19)20)8-17-1-6(21-8)10(14,15)16/h1,4-5H,2-3H2,(H,19,20)/t4-,5-/m1/s1
InChIKeyQKIVWEBDJXRNRS-RFZPGFLSSA-N
XLogP2.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
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]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 122063706) is (3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ncc(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]pyrrolidine-3-carboxylic acid?
The InChIKey is QKIVWEBDJXRNRS-RFZPGFLSSA-N. The full InChI is InChI=1S/C10H8F6N2O2S/c11-9(12,13)5-3-18(2-4(5)7(19)20)8-17-1-6(21-8)10(14,15)16/h1,4-5H,2-3H2,(H,19,20)/t4-,5-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.24 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).