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

C28H30F3N5O2 — CID 30363003

IUPAC[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1ccc(N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)nn1
InChIInChI=1S/C28H30F3N5O2/c1-38-25-8-3-2-7-23(25)24-9-10-26(33-32-24)35-13-11-20(12-14-35)27(37)36-17-15-34(16-18-36)22-6-4-5-21(19-22)28(29,30)31/h2-10,19-20H,11-18H2,1H3
InChIKeyXBVIQAMVFALMPX-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.74
Rot. Bonds5

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

[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 30363003) 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-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID30363003
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1ccc(N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)nn1
InChIInChI=1S/C28H30F3N5O2/c1-38-25-8-3-2-7-23(25)24-9-10-26(33-32-24)35-13-11-20(12-14-35)27(37)36-17-15-34(16-18-36)22-6-4-5-21(19-22)28(29,30)31/h2-10,19-20H,11-18H2,1H3
InChIKeyXBVIQAMVFALMPX-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-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 121070472
[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
(4-benzhydrylpiperazin-1-yl)-[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 121071624
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 121118531
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363210
N-(3,4-dimethoxyphenyl)-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]acetamide
CID 16909653
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 30361151
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 121071841

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 30363003) is [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccccc1-c1ccc(N2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)nn1.
What is the InChIKey of [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is XBVIQAMVFALMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-38-25-8-3-2-7-23(25)24-9-10-26(33-32-24)35-13-11-20(12-14-35)27(37)36-17-15-34(16-18-36)22-6-4-5-21(19-22)28(29,30)31/h2-10,19-20H,11-18H2,1H3.
What are the key properties of [1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidin-4-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-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30363003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).