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

C18H20F3N3O — CID 50992932

IUPACN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C18H20F3N3O/c1-2-16(25)22-11-12-7-9-13(10-8-12)24-15-6-4-3-5-14(15)17(23-24)18(19,20)21/h7-10H,2-6,11H2,1H3,(H,22,25)
InChIKeyVAZGASXHWZKPIU-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.80
Rot. Bonds4

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

N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide (PubChem CID 50992932) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide
PubChem CID50992932
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC NameN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C18H20F3N3O/c1-2-16(25)22-11-12-7-9-13(10-8-12)24-15-6-4-3-5-14(15)17(23-24)18(19,20)21/h7-10H,2-6,11H2,1H3,(H,22,25)
InChIKeyVAZGASXHWZKPIU-UHFFFAOYSA-N
XLogP3.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.80
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]propanamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide (CID 50992932) is N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide is CCC(=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]propanamide?
The InChIKey is VAZGASXHWZKPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-2-16(25)22-11-12-7-9-13(10-8-12)24-15-6-4-3-5-14(15)17(23-24)18(19,20)21/h7-10H,2-6,11H2,1H3,(H,22,25).
What are the key properties of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide?
N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 351.37 g/mol, XLogP of 3.80, 4 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]propanamide is sourced from PubChem (CID 50992932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).