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

C13H17F3N2OS — CID 118673415

IUPAC2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one
SMILESCc1sc(N2CCC[C@H]2C(F)(F)F)nc1C(=O)C(C)C
InChIInChI=1S/C13H17F3N2OS/c1-7(2)11(19)10-8(3)20-12(17-10)18-6-4-5-9(18)13(14,15)16/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyJIUUGYBFDTWFSK-VIFPVBQESA-N
MW306.35 g/mol
LogP3.82
Rot. Bonds3

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

2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one (PubChem CID 118673415) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one
PubChem CID118673415
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one
SMILESCc1sc(N2CCC[C@H]2C(F)(F)F)nc1C(=O)C(C)C
InChIInChI=1S/C13H17F3N2OS/c1-7(2)11(19)10-8(3)20-12(17-10)18-6-4-5-9(18)13(14,15)16/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyJIUUGYBFDTWFSK-VIFPVBQESA-N
XLogP3.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one (CID 118673415) is 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one is Cc1sc(N2CCC[C@H]2C(F)(F)F)nc1C(=O)C(C)C.
What is the InChIKey of 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one?
The InChIKey is JIUUGYBFDTWFSK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-7(2)11(19)10-8(3)20-12(17-10)18-6-4-5-9(18)13(14,15)16/h7,9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one?
2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one has a molecular weight of 306.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-methyl-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,3-thiazol-4-yl]propan-1-one is sourced from PubChem (CID 118673415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).