N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide

C17H19F3N4O2 — CID 170220582

IUPACN-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1c2ccccc2CN1C1=C(C(F)(F)F)C(O)NN=C1
InChIInChI=1S/C17H19F3N4O2/c1-10(25)23(2)9-14-12-6-4-3-5-11(12)8-24(14)13-7-21-22-16(26)15(13)17(18,19)20/h3-7,14,16,22,26H,8-9H2,1-2H3
InChIKeyCLCJEDSDPZXGKI-UHFFFAOYSA-N
MW368.36 g/mol
LogP1.75
Rot. Bonds3

About N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide

N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide (PubChem CID 170220582) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide
PubChem CID170220582
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC NameN-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1c2ccccc2CN1C1=C(C(F)(F)F)C(O)NN=C1
InChIInChI=1S/C17H19F3N4O2/c1-10(25)23(2)9-14-12-6-4-3-5-11(12)8-24(14)13-7-21-22-16(26)15(13)17(18,19)20/h3-7,14,16,22,26H,8-9H2,1-2H3
InChIKeyCLCJEDSDPZXGKI-UHFFFAOYSA-N
XLogP1.75
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-Chloro-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 138484038
4-(5-Tert-butyl-6-hydroxy-1,6-dihydropyridazin-4-yl)-1-[(4-fluoro-2-methylphenyl)methyl]piperazin-2-one
CID 138484408
N-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 146218483
N-methyl-N-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 146219689
acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine
CID 153358162
4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170222100
[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid
CID 175827565
N-methyl-N-[[2-[6-oxo-3-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 178595915
N-methyl-N-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 147525039

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide (CID 170220582) is N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide is CC(=O)N(C)CC1c2ccccc2CN1C1=C(C(F)(F)F)C(O)NN=C1.
What is the InChIKey of N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide?
The InChIKey is CLCJEDSDPZXGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-10(25)23(2)9-14-12-6-4-3-5-11(12)8-24(14)13-7-21-22-16(26)15(13)17(18,19)20/h3-7,14,16,22,26H,8-9H2,1-2H3.
What are the key properties of N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide?
N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide has a molecular weight of 368.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 170220582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).