[4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone

C24H21F3N4O3 — CID 134800809

IUPAC[4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)nn1
InChIInChI=1S/C24H21F3N4O3/c1-34-21-11-10-20(28-29-21)16-2-4-17(5-3-16)22(32)30-12-14-31(15-13-30)23(33)18-6-8-19(9-7-18)24(25,26)27/h2-11H,12-15H2,1H3
InChIKeyINLMNJFHUBUUMO-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.77
Rot. Bonds4

About [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone

[4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (PubChem CID 134800809) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
PubChem CID134800809
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name[4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)nn1
InChIInChI=1S/C24H21F3N4O3/c1-34-21-11-10-20(28-29-21)16-2-4-17(5-3-16)22(32)30-12-14-31(15-13-30)23(33)18-6-8-19(9-7-18)24(25,26)27/h2-11H,12-15H2,1H3
InChIKeyINLMNJFHUBUUMO-UHFFFAOYSA-N
XLogP3.77
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (CID 134800809) is [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)nn1.
What is the InChIKey of [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is INLMNJFHUBUUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-34-21-11-10-20(28-29-21)16-2-4-17(5-3-16)22(32)30-12-14-31(15-13-30)23(33)18-6-8-19(9-7-18)24(25,26)27/h2-11H,12-15H2,1H3.
What are the key properties of [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
[4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 470.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxypyridazin-3-yl)phenyl]-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 134800809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).