4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one

C20H19ClF3N3O3 — CID 50917999

IUPAC4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one
SMILESCn1nccc(/C=C/C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O
InChIInChI=1S/C20H19ClF3N3O3/c1-26-19(29)13(6-9-25-26)2-5-18(28)27-10-7-15(8-11-27)30-17-12-14(20(22,23)24)3-4-16(17)21/h2-6,9,12,15H,7-8,10-11H2,1H3/b5-2+
InChIKeySNUYZVWKZVCNTE-GORDUTHDSA-N
MW441.84 g/mol
LogP3.54
Rot. Bonds4

About 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one

4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one (PubChem CID 50917999) has the molecular formula C20H19ClF3N3O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one
PubChem CID50917999
Molecular FormulaC20H19ClF3N3O3
Molecular Weight441.84 g/mol
Exact Mass441.11
IUPAC Name4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one
SMILESCn1nccc(/C=C/C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O
InChIInChI=1S/C20H19ClF3N3O3/c1-26-19(29)13(6-9-25-26)2-5-18(28)27-10-7-15(8-11-27)30-17-12-14(20(22,23)24)3-4-16(17)21/h2-6,9,12,15H,7-8,10-11H2,1H3/b5-2+
InChIKeySNUYZVWKZVCNTE-GORDUTHDSA-N
XLogP3.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one?
The IUPAC name of 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one (CID 50917999) is 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one is Cn1nccc(/C=C/C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O.
What is the InChIKey of 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one?
The InChIKey is SNUYZVWKZVCNTE-GORDUTHDSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3/c1-26-19(29)13(6-9-25-26)2-5-18(28)27-10-7-15(8-11-27)30-17-12-14(20(22,23)24)3-4-16(17)21/h2-6,9,12,15H,7-8,10-11H2,1H3/b5-2+.
What are the key properties of 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one?
4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one has a molecular weight of 441.84 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 50917999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).