2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H14F3N3O2S — CID 68766985

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)C1CCN(c2nc(C(F)(F)F)c(C(=O)O)s2)C1
InChIInChI=1S/C11H14F3N3O2S/c1-16(2)6-3-4-17(5-6)10-15-8(11(12,13)14)7(20-10)9(18)19/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyDNFYIOBMIOEFQP-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.00
Rot. Bonds3

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 68766985) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID68766985
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)C1CCN(c2nc(C(F)(F)F)c(C(=O)O)s2)C1
InChIInChI=1S/C11H14F3N3O2S/c1-16(2)6-3-4-17(5-6)10-15-8(11(12,13)14)7(20-10)9(18)19/h6H,3-5H2,1-2H3,(H,18,19)
InChIKeyDNFYIOBMIOEFQP-UHFFFAOYSA-N
XLogP2.00
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 68766985) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CN(C)C1CCN(c2nc(C(F)(F)F)c(C(=O)O)s2)C1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DNFYIOBMIOEFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-16(2)6-3-4-17(5-6)10-15-8(11(12,13)14)7(20-10)9(18)19/h6H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68766985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).