[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C28H30F3N5O2 — CID 121070472

IUPAC[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1ccc(N2CCCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)nn1
InChIInChI=1S/C28H30F3N5O2/c1-38-25-10-3-2-9-23(25)24-11-12-26(33-32-24)36-13-5-6-20(19-36)27(37)35-16-14-34(15-17-35)22-8-4-7-21(18-22)28(29,30)31/h2-4,7-12,18,20H,5-6,13-17,19H2,1H3
InChIKeyQLIKRDWYMRYBQQ-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.74
Rot. Bonds5

About [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 121070472) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID121070472
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1ccc(N2CCCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)nn1
InChIInChI=1S/C28H30F3N5O2/c1-38-25-10-3-2-9-23(25)24-11-12-26(33-32-24)36-13-5-6-20(19-36)27(37)35-16-14-34(15-17-35)22-8-4-7-21(18-22)28(29,30)31/h2-4,7-12,18,20H,5-6,13-17,19H2,1H3
InChIKeyQLIKRDWYMRYBQQ-UHFFFAOYSA-N
XLogP4.74
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30363003
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 121118531
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 121072002
[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 30362919
3,4-dihydro-1H-isoquinolin-2-yl-[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 121070456
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 121070532
[1-[6-(furan-2-yl)pyridazin-3-yl]piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 121071483
(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 121070512
[(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 95552211
[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38104074
(4-benzhydrylpiperazin-1-yl)-[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 121071624
(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide
CID 30354623

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 121070472) is [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccccc1-c1ccc(N2CCCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)nn1.
What is the InChIKey of [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is QLIKRDWYMRYBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-38-25-10-3-2-9-23(25)24-11-12-26(33-32-24)36-13-5-6-20(19-36)27(37)35-16-14-34(15-17-35)22-8-4-7-21(18-22)28(29,30)31/h2-4,7-12,18,20H,5-6,13-17,19H2,1H3.
What are the key properties of [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 525.58 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 121070472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).