5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole

C17H19F3N2OS — CID 174875677

IUPAC5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESCc1cc(OC(F)(F)F)cc(-c2ncsc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C17H19F3N2OS/c1-11-6-13(8-14(7-11)23-17(18,19)20)16-15(24-10-21-16)9-22-5-3-4-12(22)2/h6-8,10,12H,3-5,9H2,1-2H3/t12-/m1/s1
InChIKeyUMAYMZPOINRJCU-GFCCVEGCSA-N
MW356.41 g/mol
LogP5.00
Rot. Bonds4

About 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole

5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole (PubChem CID 174875677) has the molecular formula C17H19F3N2OS and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole
PubChem CID174875677
Molecular FormulaC17H19F3N2OS
Molecular Weight356.41 g/mol
Exact Mass356.12
IUPAC Name5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESCc1cc(OC(F)(F)F)cc(-c2ncsc2CN2CCC[C@H]2C)c1
InChIInChI=1S/C17H19F3N2OS/c1-11-6-13(8-14(7-11)23-17(18,19)20)16-15(24-10-21-16)9-22-5-3-4-12(22)2/h6-8,10,12H,3-5,9H2,1-2H3/t12-/m1/s1
InChIKeyUMAYMZPOINRJCU-GFCCVEGCSA-N
XLogP5.00
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole?
The IUPAC name of 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole (CID 174875677) is 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole is Cc1cc(OC(F)(F)F)cc(-c2ncsc2CN2CCC[C@H]2C)c1.
What is the InChIKey of 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole?
The InChIKey is UMAYMZPOINRJCU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F3N2OS/c1-11-6-13(8-14(7-11)23-17(18,19)20)16-15(24-10-21-16)9-22-5-3-4-12(22)2/h6-8,10,12H,3-5,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole?
5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole has a molecular weight of 356.41 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 174875677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).