3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide

C11H14F3N3O2S — CID 111455776

IUPAC3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)cs1)N1CCC(CO)C1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8-6-20-9(16-8)3-15-10(19)17-2-1-7(4-17)5-18/h6-7,18H,1-5H2,(H,15,19)
InChIKeyMRMRPGBTZDFCFG-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.69
Rot. Bonds3

About 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide (PubChem CID 111455776) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide
PubChem CID111455776
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)cs1)N1CCC(CO)C1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8-6-20-9(16-8)3-15-10(19)17-2-1-7(4-17)5-18/h6-7,18H,1-5H2,(H,15,19)
InChIKeyMRMRPGBTZDFCFG-UHFFFAOYSA-N
XLogP1.69
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide (CID 111455776) is 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide is O=C(NCc1nc(C(F)(F)F)cs1)N1CCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is MRMRPGBTZDFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)8-6-20-9(16-8)3-15-10(19)17-2-1-7(4-17)5-18/h6-7,18H,1-5H2,(H,15,19).
What are the key properties of 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 309.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111455776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).