N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide

C17H18F3N3O — CID 50992933

IUPACN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C17H18F3N3O/c1-11(24)21-10-12-6-8-13(9-7-12)23-15-5-3-2-4-14(15)16(22-23)17(18,19)20/h6-9H,2-5,10H2,1H3,(H,21,24)
InChIKeyXRKXOLIOVDIXNM-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.41
Rot. Bonds3

About N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide

N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide (PubChem CID 50992933) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide
PubChem CID50992933
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC NameN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C17H18F3N3O/c1-11(24)21-10-12-6-8-13(9-7-12)23-15-5-3-2-4-14(15)16(22-23)17(18,19)20/h6-9H,2-5,10H2,1H3,(H,21,24)
InChIKeyXRKXOLIOVDIXNM-UHFFFAOYSA-N
XLogP3.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide (CID 50992933) is N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide?
The InChIKey is XRKXOLIOVDIXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-11(24)21-10-12-6-8-13(9-7-12)23-15-5-3-2-4-14(15)16(22-23)17(18,19)20/h6-9H,2-5,10H2,1H3,(H,21,24).
What are the key properties of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide?
N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide has a molecular weight of 337.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 50992933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).