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

C11H14F3N3O2S — CID 111455770

IUPAC2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)cs1)N1CCCC1CO
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8-6-20-9(16-8)4-15-10(19)17-3-1-2-7(17)5-18/h6-7,18H,1-5H2,(H,15,19)
InChIKeyPDUKZDGZNRDTSV-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.83
Rot. Bonds3

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

2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide (PubChem CID 111455770) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide
PubChem CID111455770
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)cs1)N1CCCC1CO
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8-6-20-9(16-8)4-15-10(19)17-3-1-2-7(17)5-18/h6-7,18H,1-5H2,(H,15,19)
InChIKeyPDUKZDGZNRDTSV-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Oxolan-2-ylmethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 71868672
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 95907764
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 95907765
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 95907766
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 95907767
1-[(2R)-4-hydroxybutan-2-yl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 109622623
1-[(2R)-4-hydroxybutan-2-yl]-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 109622787
1-(2-Hydroxyethyl)-1-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 109924294
1-(1-Hydroxypropan-2-yl)-1-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 109924295
1-(1-Hydroxypropan-2-yl)-1-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]urea
CID 109924456
1-(2-Hydroxyethyl)-1-methyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 109924480
1-(1-Hydroxypropan-2-yl)-1-methyl-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]urea
CID 109924481

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide (CID 111455770) is 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide is O=C(NCc1nc(C(F)(F)F)cs1)N1CCCC1CO.
What is the InChIKey of 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is PDUKZDGZNRDTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)8-6-20-9(16-8)4-15-10(19)17-3-1-2-7(17)5-18/h6-7,18H,1-5H2,(H,15,19).
What are the key properties of 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide?
2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 309.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111455770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).