2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide

C21H26F3N3OS — CID 72718581

IUPAC2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C21H26F3N3OS/c1-14(2)29-16-9-7-15(8-10-16)13-19(28)25-11-12-27-18-6-4-3-5-17(18)20(26-27)21(22,23)24/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,28)
InChIKeyGPWSOJBJBCWYGB-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.64
Rot. Bonds7

About 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide

2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide (PubChem CID 72718581) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide
PubChem CID72718581
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C21H26F3N3OS/c1-14(2)29-16-9-7-15(8-10-16)13-19(28)25-11-12-27-18-6-4-3-5-17(18)20(26-27)21(22,23)24/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,28)
InChIKeyGPWSOJBJBCWYGB-UHFFFAOYSA-N
XLogP4.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide (CID 72718581) is 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide is CC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide?
The InChIKey is GPWSOJBJBCWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3OS/c1-14(2)29-16-9-7-15(8-10-16)13-19(28)25-11-12-27-18-6-4-3-5-17(18)20(26-27)21(22,23)24/h7-10,14H,3-6,11-13H2,1-2H3,(H,25,28).
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide?
2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide has a molecular weight of 425.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 72718581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).