[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C20H22F3N5O2 — CID 122334401

IUPAC[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)30-16-6-2-1-5-15(16)19(29)28-13-11-27(12-14-28)18-8-7-17(24-25-18)26-9-3-4-10-26/h1-2,5-8H,3-4,9-14H2
InChIKeyROZNCRUEFWFNEC-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.94
Rot. Bonds4

About [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 122334401) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID122334401
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)30-16-6-2-1-5-15(16)19(29)28-13-11-27(12-14-28)18-8-7-17(24-25-18)26-9-3-4-10-26/h1-2,5-8H,3-4,9-14H2
InChIKeyROZNCRUEFWFNEC-UHFFFAOYSA-N
XLogP2.94
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850153
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122341284
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122339279
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122347680
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
3-piperidin-1-yl-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 122334805
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
naphthalen-1-yl-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121053800
phenyl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121038151
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
(2-ethoxyphenyl)-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883306
[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 122345851

Frequently Asked Questions

What is the IUPAC name of [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 122334401) is [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCN(c2ccc(N3CCCC3)nn2)CC1.
What is the InChIKey of [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is ROZNCRUEFWFNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-20(22,23)30-16-6-2-1-5-15(16)19(29)28-13-11-27(12-14-28)18-8-7-17(24-25-18)26-9-3-4-10-26/h1-2,5-8H,3-4,9-14H2.
What are the key properties of [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 421.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 122334401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).