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

C24H30ClF3N4O3 — CID 50915677

IUPAC4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one
SMILESCC(C)CCCn1nccc(NCC(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O
InChIInChI=1S/C24H30ClF3N4O3/c1-16(2)4-3-11-32-23(34)20(7-10-30-32)29-15-22(33)31-12-8-18(9-13-31)35-21-14-17(24(26,27)28)5-6-19(21)25/h5-7,10,14,16,18,29H,3-4,8-9,11-13,15H2,1-2H3
InChIKeyYRNUCCWASCELOG-UHFFFAOYSA-N
MW514.98 g/mol
LogP4.83
Rot. Bonds9

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

4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one (PubChem CID 50915677) has the molecular formula C24H30ClF3N4O3 and a molecular weight of 514.98 g/mol. Its IUPAC name is 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one
PubChem CID50915677
Molecular FormulaC24H30ClF3N4O3
Molecular Weight514.98 g/mol
Exact Mass514.20
IUPAC Name4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one
SMILESCC(C)CCCn1nccc(NCC(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O
InChIInChI=1S/C24H30ClF3N4O3/c1-16(2)4-3-11-32-23(34)20(7-10-30-32)29-15-22(33)31-12-8-18(9-13-31)35-21-14-17(24(26,27)28)5-6-19(21)25/h5-7,10,14,16,18,29H,3-4,8-9,11-13,15H2,1-2H3
InChIKeyYRNUCCWASCELOG-UHFFFAOYSA-N
XLogP4.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-(4-methylpentyl)pyridazin-3-one?
The IUPAC name of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one (CID 50915677) is 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one.
What is the SMILES notation for 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one?
The canonical SMILES for 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one is CC(C)CCCn1nccc(NCC(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O.
What is the InChIKey of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one?
The InChIKey is YRNUCCWASCELOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N4O3/c1-16(2)4-3-11-32-23(34)20(7-10-30-32)29-15-22(33)31-12-8-18(9-13-31)35-21-14-17(24(26,27)28)5-6-19(21)25/h5-7,10,14,16,18,29H,3-4,8-9,11-13,15H2,1-2H3.
What are the key properties of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one?
4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4-methylpentyl)pyridazin-3-one has a molecular weight of 514.98 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-(4-methylpentyl)pyridazin-3-one is sourced from PubChem (CID 50915677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).