N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide

C17H20F3N3O2S — CID 2780407

IUPACN-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N3O2S/c1-11(2)16(25)21-13-5-3-4-6-14(13)26-10-12(24)9-23-8-7-15(22-23)17(18,19)20/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,25)
InChIKeyYAQIDWGFTZLBDX-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.65
Rot. Bonds7

About N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide

N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide (PubChem CID 2780407) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide
PubChem CID2780407
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC NameN-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N3O2S/c1-11(2)16(25)21-13-5-3-4-6-14(13)26-10-12(24)9-23-8-7-15(22-23)17(18,19)20/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,25)
InChIKeyYAQIDWGFTZLBDX-UHFFFAOYSA-N
XLogP3.65
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide?
The IUPAC name of N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide (CID 2780407) is N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide?
The InChIKey is YAQIDWGFTZLBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-11(2)16(25)21-13-5-3-4-6-14(13)26-10-12(24)9-23-8-7-15(22-23)17(18,19)20/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,25).
What are the key properties of N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide?
N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide has a molecular weight of 387.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide is sourced from PubChem (CID 2780407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).