(3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide

C12H16F3N3O2S — CID 135378380

IUPAC(3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@@H]1CCNC1)c1cnc(OCC(F)(F)F)s1
InChIInChI=1S/C12H16F3N3O2S/c1-7(18-10(19)8-2-3-16-4-8)9-5-17-11(21-9)20-6-12(13,14)15/h5,7-8,16H,2-4,6H2,1H3,(H,18,19)/t7?,8-/m1/s1
InChIKeyMKUNQAZWAUMGST-BRFYHDHCSA-N
MW323.34 g/mol
LogP1.87
Rot. Bonds5

About (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide

(3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 135378380) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID135378380
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name(3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@@H]1CCNC1)c1cnc(OCC(F)(F)F)s1
InChIInChI=1S/C12H16F3N3O2S/c1-7(18-10(19)8-2-3-16-4-8)9-5-17-11(21-9)20-6-12(13,14)15/h5,7-8,16H,2-4,6H2,1H3,(H,18,19)/t7?,8-/m1/s1
InChIKeyMKUNQAZWAUMGST-BRFYHDHCSA-N
XLogP1.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide (CID 135378380) is (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide is CC(NC(=O)[C@@H]1CCNC1)c1cnc(OCC(F)(F)F)s1.
What is the InChIKey of (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is MKUNQAZWAUMGST-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-7(18-10(19)8-2-3-16-4-8)9-5-17-11(21-9)20-6-12(13,14)15/h5,7-8,16H,2-4,6H2,1H3,(H,18,19)/t7?,8-/m1/s1.
What are the key properties of (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide?
(3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 135378380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).