6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide

C20H21F4N5O2 — CID 69399538

IUPAC6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide
SMILESCCCNC(=O)c1ccc(N2CCCN(C(=O)c3cccc(F)c3C(F)(F)F)C2)nn1
InChIInChI=1S/C20H21F4N5O2/c1-2-9-25-18(30)15-7-8-16(27-26-15)28-10-4-11-29(12-28)19(31)13-5-3-6-14(21)17(13)20(22,23)24/h3,5-8H,2,4,9-12H2,1H3,(H,25,30)
InChIKeyKFELWQVEGOBYOG-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.08
Rot. Bonds5

About 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide

6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide (PubChem CID 69399538) has the molecular formula C20H21F4N5O2 and a molecular weight of 439.41 g/mol. Its IUPAC name is 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide
PubChem CID69399538
Molecular FormulaC20H21F4N5O2
Molecular Weight439.41 g/mol
Exact Mass439.16
IUPAC Name6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide
SMILESCCCNC(=O)c1ccc(N2CCCN(C(=O)c3cccc(F)c3C(F)(F)F)C2)nn1
InChIInChI=1S/C20H21F4N5O2/c1-2-9-25-18(30)15-7-8-16(27-26-15)28-10-4-11-29(12-28)19(31)13-5-3-6-14(21)17(13)20(22,23)24/h3,5-8H,2,4,9-12H2,1H3,(H,25,30)
InChIKeyKFELWQVEGOBYOG-UHFFFAOYSA-N
XLogP3.08
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridazine-3-carboxamide
CID 69398781
N-(2-cyclopropylethyl)-6-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11178786
N-[(4-fluorophenyl)methyl]-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridazine-3-carboxamide
CID 143445194
N-propyl-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridine-3-carboxamide
CID 69399821
N-(4-chlorophenyl)-6-[3-[2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]pyridazine-3-carboxamide
CID 91181233
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
N-[3-(4-fluorophenyl)propyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 25095984
N-pentyl-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112519
N-(3-fluoro-2-methylphenyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 25096737
N-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109109270
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 109109265

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide?
The IUPAC name of 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide (CID 69399538) is 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide?
The canonical SMILES for 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide is CCCNC(=O)c1ccc(N2CCCN(C(=O)c3cccc(F)c3C(F)(F)F)C2)nn1.
What is the InChIKey of 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide?
The InChIKey is KFELWQVEGOBYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5O2/c1-2-9-25-18(30)15-7-8-16(27-26-15)28-10-4-11-29(12-28)19(31)13-5-3-6-14(21)17(13)20(22,23)24/h3,5-8H,2,4,9-12H2,1H3,(H,25,30).
What are the key properties of 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide?
6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide has a molecular weight of 439.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-fluoro-2-(trifluoromethyl)benzoyl]-1,3-diazinan-1-yl]-N-propylpyridazine-3-carboxamide is sourced from PubChem (CID 69399538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).