N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C13H14F3N3O2S — CID 96567052

IUPACN-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESC[C@@](O)(CNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccsc1
InChIInChI=1S/C13H14F3N3O2S/c1-12(21,9-3-5-22-7-9)8-17-11(20)6-19-4-2-10(18-19)13(14,15)16/h2-5,7,21H,6,8H2,1H3,(H,17,20)/t12-/m1/s1
InChIKeyNICRCXYYYMEPDR-GFCCVEGCSA-N
MW333.34 g/mol
LogP1.99
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 96567052) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID96567052
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC NameN-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESC[C@@](O)(CNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccsc1
InChIInChI=1S/C13H14F3N3O2S/c1-12(21,9-3-5-22-7-9)8-17-11(20)6-19-4-2-10(18-19)13(14,15)16/h2-5,7,21H,6,8H2,1H3,(H,17,20)/t12-/m1/s1
InChIKeyNICRCXYYYMEPDR-GFCCVEGCSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 96567052) is N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is C[C@@](O)(CNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccsc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is NICRCXYYYMEPDR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-12(21,9-3-5-22-7-9)8-17-11(20)6-19-4-2-10(18-19)13(14,15)16/h2-5,7,21H,6,8H2,1H3,(H,17,20)/t12-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 333.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 96567052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).