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

C20H22ClF3N4O4 — CID 50915504

IUPAC4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one
SMILESCOc1cnn(C)c(=O)c1NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O4/c1-27-19(30)18(16(31-2)10-26-27)25-11-17(29)28-7-5-13(6-8-28)32-15-9-12(20(22,23)24)3-4-14(15)21/h3-4,9-10,13,25H,5-8,11H2,1-2H3
InChIKeyXTBMINJWBDMLDR-UHFFFAOYSA-N
MW474.87 g/mol
LogP2.94
Rot. Bonds6

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

4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one (PubChem CID 50915504) has the molecular formula C20H22ClF3N4O4 and a molecular weight of 474.87 g/mol. Its IUPAC name is 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one
PubChem CID50915504
Molecular FormulaC20H22ClF3N4O4
Molecular Weight474.87 g/mol
Exact Mass474.13
IUPAC Name4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one
SMILESCOc1cnn(C)c(=O)c1NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O4/c1-27-19(30)18(16(31-2)10-26-27)25-11-17(29)28-7-5-13(6-8-28)32-15-9-12(20(22,23)24)3-4-14(15)21/h3-4,9-10,13,25H,5-8,11H2,1-2H3
InChIKeyXTBMINJWBDMLDR-UHFFFAOYSA-N
XLogP2.94
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one?
The IUPAC name of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one (CID 50915504) is 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one?
The canonical SMILES for 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one is COc1cnn(C)c(=O)c1NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one?
The InChIKey is XTBMINJWBDMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O4/c1-27-19(30)18(16(31-2)10-26-27)25-11-17(29)28-7-5-13(6-8-28)32-15-9-12(20(22,23)24)3-4-14(15)21/h3-4,9-10,13,25H,5-8,11H2,1-2H3.
What are the key properties of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one?
4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one has a molecular weight of 474.87 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-5-methoxy-2-methylpyridazin-3-one is sourced from PubChem (CID 50915504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).