2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one

C25H25F3N4O2 — CID 16884528

IUPAC2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one
SMILESO=C(CCCn1nc(-c2ccccc2)ccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H25F3N4O2/c26-25(27,28)20-8-4-9-21(18-20)30-14-16-31(17-15-30)23(33)10-5-13-32-24(34)12-11-22(29-32)19-6-2-1-3-7-19/h1-4,6-9,11-12,18H,5,10,13-17H2
InChIKeyATVTZBYUFIXCDH-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.06
Rot. Bonds6

About 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one

2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one (PubChem CID 16884528) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one
PubChem CID16884528
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one
SMILESO=C(CCCn1nc(-c2ccccc2)ccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H25F3N4O2/c26-25(27,28)20-8-4-9-21(18-20)30-14-16-31(17-15-30)23(33)10-5-13-32-24(34)12-11-22(29-32)19-6-2-1-3-7-19/h1-4,6-9,11-12,18H,5,10,13-17H2
InChIKeyATVTZBYUFIXCDH-UHFFFAOYSA-N
XLogP4.06
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methylphenyl)-2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
CID 16885771
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-6-phenylpyridazin-3-one
CID 16884417
2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-6-pyridin-4-ylpyridazin-3-one
CID 121052702
2-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]-6-phenylpyridazin-3-one
CID 16884527
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
2-propyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one
CID 42162110
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-(4-methylphenyl)pyridazin-3-one
CID 16885757
2-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 16885193
12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893601
3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 32746601
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3341823
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one (CID 16884528) is 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one is O=C(CCCn1nc(-c2ccccc2)ccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one?
The InChIKey is ATVTZBYUFIXCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c26-25(27,28)20-8-4-9-21(18-20)30-14-16-31(17-15-30)23(33)10-5-13-32-24(34)12-11-22(29-32)19-6-2-1-3-7-19/h1-4,6-9,11-12,18H,5,10,13-17H2.
What are the key properties of 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one?
2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one has a molecular weight of 470.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 16884528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).