3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide

C16H16F3N3O2S — CID 102553752

IUPAC3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1(O)CCSC1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)13-5-7-22(21-13)12-3-1-11(2-4-12)9-20-14(23)15(24)6-8-25-10-15/h1-5,7,24H,6,8-10H2,(H,20,23)
InChIKeyLMVLOTYYKXILIX-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.38
Rot. Bonds4

About 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide

3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide (PubChem CID 102553752) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide
PubChem CID102553752
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1(O)CCSC1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)13-5-7-22(21-13)12-3-1-11(2-4-12)9-20-14(23)15(24)6-8-25-10-15/h1-5,7,24H,6,8-10H2,(H,20,23)
InChIKeyLMVLOTYYKXILIX-UHFFFAOYSA-N
XLogP2.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide?
The IUPAC name of 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide (CID 102553752) is 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide?
The canonical SMILES for 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide is O=C(NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1(O)CCSC1.
What is the InChIKey of 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide?
The InChIKey is LMVLOTYYKXILIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c17-16(18,19)13-5-7-22(21-13)12-3-1-11(2-4-12)9-20-14(23)15(24)6-8-25-10-15/h1-5,7,24H,6,8-10H2,(H,20,23).
What are the key properties of 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide?
3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide has a molecular weight of 371.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide is sourced from PubChem (CID 102553752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).