(2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C13H17F3N4O2S — CID 52679509

IUPAC(2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCC[C@H]1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H17F3N4O2S/c1-12(2,3)10(22)20-6-4-5-7(20)8(21)17-11-19-18-9(23-11)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,19,21)/t7-/m0/s1
InChIKeyCKKIEURAZQPSJO-ZETCQYMHSA-N
MW350.37 g/mol
LogP2.53
Rot. Bonds2

About (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 52679509) has the molecular formula C13H17F3N4O2S and a molecular weight of 350.37 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID52679509
Molecular FormulaC13H17F3N4O2S
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Name(2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCC[C@H]1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H17F3N4O2S/c1-12(2,3)10(22)20-6-4-5-7(20)8(21)17-11-19-18-9(23-11)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,19,21)/t7-/m0/s1
InChIKeyCKKIEURAZQPSJO-ZETCQYMHSA-N
XLogP2.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 52679509) is (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)C(=O)N1CCC[C@H]1C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CKKIEURAZQPSJO-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H17F3N4O2S/c1-12(2,3)10(22)20-6-4-5-7(20)8(21)17-11-19-18-9(23-11)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,19,21)/t7-/m0/s1.
What are the key properties of (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dimethylpropanoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 52679509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).