4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one

C18H18ClF3N4O3 — CID 50915332

IUPAC4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
SMILESCn1nccc(NCC(=O)N2CC(COc3cc(C(F)(F)F)ccc3Cl)C2)c1=O
InChIInChI=1S/C18H18ClF3N4O3/c1-25-17(28)14(4-5-24-25)23-7-16(27)26-8-11(9-26)10-29-15-6-12(18(20,21)22)2-3-13(15)19/h2-6,11,23H,7-10H2,1H3
InChIKeyUJVYEZNLOAKEDM-UHFFFAOYSA-N
MW430.81 g/mol
LogP2.40
Rot. Bonds6

About 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one

4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one (PubChem CID 50915332) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
PubChem CID50915332
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC Name4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
SMILESCn1nccc(NCC(=O)N2CC(COc3cc(C(F)(F)F)ccc3Cl)C2)c1=O
InChIInChI=1S/C18H18ClF3N4O3/c1-25-17(28)14(4-5-24-25)23-7-16(27)26-8-11(9-26)10-29-15-6-12(18(20,21)22)2-3-13(15)19/h2-6,11,23H,7-10H2,1H3
InChIKeyUJVYEZNLOAKEDM-UHFFFAOYSA-N
XLogP2.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one (CID 50915332) is 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one is Cn1nccc(NCC(=O)N2CC(COc3cc(C(F)(F)F)ccc3Cl)C2)c1=O.
What is the InChIKey of 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The InChIKey is UJVYEZNLOAKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-25-17(28)14(4-5-24-25)23-7-16(27)26-8-11(9-26)10-29-15-6-12(18(20,21)22)2-3-13(15)19/h2-6,11,23H,7-10H2,1H3.
What are the key properties of 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one has a molecular weight of 430.81 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]azetidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 50915332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).