5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one

C18H18ClF3N4O3 — CID 50915333

IUPAC5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one
SMILESO=C(CNc1ccn[nH]c1=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O3/c19-13-2-1-11(18(20,21)22)9-15(13)29-12-4-7-26(8-5-12)16(27)10-23-14-3-6-24-25-17(14)28/h1-3,6,9,12H,4-5,7-8,10H2,(H,23,24)(H,25,28)
InChIKeyJOKPOVVMRWSRAT-UHFFFAOYSA-N
MW430.81 g/mol
LogP2.92
Rot. Bonds5

About 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one

5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one (PubChem CID 50915333) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one
PubChem CID50915333
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC Name5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one
SMILESO=C(CNc1ccn[nH]c1=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O3/c19-13-2-1-11(18(20,21)22)9-15(13)29-12-4-7-26(8-5-12)16(27)10-23-14-3-6-24-25-17(14)28/h1-3,6,9,12H,4-5,7-8,10H2,(H,23,24)(H,25,28)
InChIKeyJOKPOVVMRWSRAT-UHFFFAOYSA-N
XLogP2.92
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one?
The IUPAC name of 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one (CID 50915333) is 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one is O=C(CNc1ccn[nH]c1=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one?
The InChIKey is JOKPOVVMRWSRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c19-13-2-1-11(18(20,21)22)9-15(13)29-12-4-7-26(8-5-12)16(27)10-23-14-3-6-24-25-17(14)28/h1-3,6,9,12H,4-5,7-8,10H2,(H,23,24)(H,25,28).
What are the key properties of 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one?
5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one has a molecular weight of 430.81 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 50915333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).