N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C18H16F7N3O — CID 58267402

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C18H16F7N3O/c19-11-6-5-10(13(7-11)17(20,21)22)8-26-15(29)9-28-14-4-2-1-3-12(14)16(27-28)18(23,24)25/h5-7H,1-4,8-9H2,(H,26,29)
InChIKeyUEZJJQXASUNAFY-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.26
Rot. Bonds4

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 58267402) has the molecular formula C18H16F7N3O and a molecular weight of 423.33 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID58267402
Molecular FormulaC18H16F7N3O
Molecular Weight423.33 g/mol
Exact Mass423.12
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C18H16F7N3O/c19-11-6-5-10(13(7-11)17(20,21)22)8-26-15(29)9-28-14-4-2-1-3-12(14)16(27-28)18(23,24)25/h5-7H,1-4,8-9H2,(H,26,29)
InChIKeyUEZJJQXASUNAFY-UHFFFAOYSA-N
XLogP4.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 58267402) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is UEZJJQXASUNAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F7N3O/c19-11-6-5-10(13(7-11)17(20,21)22)8-26-15(29)9-28-14-4-2-1-3-12(14)16(27-28)18(23,24)25/h5-7H,1-4,8-9H2,(H,26,29).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 423.33 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 58267402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).