6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one

C20H25F3N4O — CID 126851747

IUPAC6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C20H25F3N4O/c1-19(2,3)16-5-7-18(28)27(25-16)13-14-8-10-26(11-9-14)17-6-4-15(12-24-17)20(21,22)23/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyZEDHTFGPGFZCNV-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.87
Rot. Bonds3

About 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126851747) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126851747
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1
InChIInChI=1S/C20H25F3N4O/c1-19(2,3)16-5-7-18(28)27(25-16)13-14-8-10-26(11-9-14)17-6-4-15(12-24-17)20(21,22)23/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyZEDHTFGPGFZCNV-UHFFFAOYSA-N
XLogP3.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one with MolForge

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Related Compounds

2-[4-[4-(3-Fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 118713100
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyridin-2-ylpiperidin-4-yl)methanone
CID 124086077
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-[3-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126508904
1-[3-(4-Fluorophenyl)acryloyl]-4-(2-pyridinyl)piperazine
CID 801080
1-(9-Pyridin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
CID 3232756
1-(2-Pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 3233847
2-[4-[4-(5-Fluoro-2-pyridinyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 118713099
2,2-Dimethyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}propan-1-one
CID 2741559
(2E)-3-(3-fluorophenyl)-1-(4-(2-pyridyl)piperazinyl)prop-2-en-1-one
CID 5673862
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7974863
(E)-3-(2-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 18166380
1-Cinnamoyl-4-(2-pyridinyl)piperazine
CID 5347097

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one (CID 126851747) is 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is ZEDHTFGPGFZCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-19(2,3)16-5-7-18(28)27(25-16)13-14-8-10-26(11-9-14)17-6-4-15(12-24-17)20(21,22)23/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 394.44 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126851747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).