2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

C20H21F3N6O — CID 166601515

IUPAC2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cccc1C(F)(F)F
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)16-2-1-3-17(15(16)14-24)27-6-8-28(9-7-27)18-4-5-19(26-25-18)29-10-12-30-13-11-29/h1-5H,6-13H2
InChIKeyQBRVAJIDYZFBJZ-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.53
Rot. Bonds3

About 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 166601515) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID166601515
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cccc1C(F)(F)F
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)16-2-1-3-17(15(16)14-24)27-6-8-28(9-7-27)18-4-5-19(26-25-18)29-10-12-30-13-11-29/h1-5H,6-13H2
InChIKeyQBRVAJIDYZFBJZ-UHFFFAOYSA-N
XLogP2.53
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 166601515) is 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is N#Cc1c(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cccc1C(F)(F)F.
What is the InChIKey of 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is QBRVAJIDYZFBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)16-2-1-3-17(15(16)14-24)27-6-8-28(9-7-27)18-4-5-19(26-25-18)29-10-12-30-13-11-29/h1-5H,6-13H2.
What are the key properties of 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 418.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166601515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).