1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone

C11H13F3N2OS — CID 118674855

IUPAC1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1nc(N2CCC[C@H]2C(F)(F)F)sc1C
InChIInChI=1S/C11H13F3N2OS/c1-6(17)9-7(2)18-10(15-9)16-5-3-4-8(16)11(12,13)14/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyJOMIHVIRRURAOB-QMMMGPOBSA-N
MW278.30 g/mol
LogP3.19
Rot. Bonds2

About 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone

1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone (PubChem CID 118674855) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone
PubChem CID118674855
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1nc(N2CCC[C@H]2C(F)(F)F)sc1C
InChIInChI=1S/C11H13F3N2OS/c1-6(17)9-7(2)18-10(15-9)16-5-3-4-8(16)11(12,13)14/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyJOMIHVIRRURAOB-QMMMGPOBSA-N
XLogP3.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone (CID 118674855) is 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone is CC(=O)c1nc(N2CCC[C@H]2C(F)(F)F)sc1C.
What is the InChIKey of 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is JOMIHVIRRURAOB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-6(17)9-7(2)18-10(15-9)16-5-3-4-8(16)11(12,13)14/h8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone?
1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 278.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 118674855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).