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

C24H21F3N4O3 — CID 134801224

IUPAC[4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(-c2cccc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c2)nn1
InChIInChI=1S/C24H21F3N4O3/c1-34-21-10-9-20(28-29-21)17-3-2-4-18(15-17)23(33)31-13-11-30(12-14-31)22(32)16-5-7-19(8-6-16)24(25,26)27/h2-10,15H,11-14H2,1H3
InChIKeyHQJNLTJCHWGPNM-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.77
Rot. Bonds4

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

[4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134801224) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is [4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134801224
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name[4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(-c2cccc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c2)nn1
InChIInChI=1S/C24H21F3N4O3/c1-34-21-10-9-20(28-29-21)17-3-2-4-18(15-17)23(33)31-13-11-30(12-14-31)22(32)16-5-7-19(8-6-16)24(25,26)27/h2-10,15H,11-14H2,1H3
InChIKeyHQJNLTJCHWGPNM-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-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134801224) is [4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(-c2cccc(C(=O)N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c2)nn1.
What is the InChIKey of [4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HQJNLTJCHWGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-34-21-10-9-20(28-29-21)17-3-2-4-18(15-17)23(33)31-13-11-30(12-14-31)22(32)16-5-7-19(8-6-16)24(25,26)27/h2-10,15H,11-14H2,1H3.
What are the key properties of [4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]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-[3-(6-methoxypyridazin-3-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134801224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).