(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C13H18F3N3OS — CID 164628606

IUPAC(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCN(CCc1nccs1)C(=O)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C13H18F3N3OS/c1-18(7-4-11-17-5-8-21-11)12(20)10-3-2-6-19(10)9-13(14,15)16/h5,8,10H,2-4,6-7,9H2,1H3/t10-/m0/s1
InChIKeyAPFHBGHSJKCUAV-JTQLQIEISA-N
MW321.37 g/mol
LogP2.17
Rot. Bonds5

About (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 164628606) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID164628606
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCN(CCc1nccs1)C(=O)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C13H18F3N3OS/c1-18(7-4-11-17-5-8-21-11)12(20)10-3-2-6-19(10)9-13(14,15)16/h5,8,10H,2-4,6-7,9H2,1H3/t10-/m0/s1
InChIKeyAPFHBGHSJKCUAV-JTQLQIEISA-N
XLogP2.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 164628606) is (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CN(CCc1nccs1)C(=O)[C@@H]1CCCN1CC(F)(F)F.
What is the InChIKey of (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is APFHBGHSJKCUAV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-18(7-4-11-17-5-8-21-11)12(20)10-3-2-6-19(10)9-13(14,15)16/h5,8,10H,2-4,6-7,9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 164628606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).