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

C22H23ClF6N4O3 — CID 50915499

IUPAC4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one
SMILESO=C(CNc1ccnn(CCCC(F)(F)F)c1=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C22H23ClF6N4O3/c23-16-3-2-14(22(27,28)29)12-18(16)36-15-5-10-32(11-6-15)19(34)13-30-17-4-8-31-33(20(17)35)9-1-7-21(24,25)26/h2-4,8,12,15,30H,1,5-7,9-11,13H2
InChIKeyCVVAOMNRKPLVMC-UHFFFAOYSA-N
MW540.89 g/mol
LogP4.74
Rot. Bonds8

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

4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one (PubChem CID 50915499) has the molecular formula C22H23ClF6N4O3 and a molecular weight of 540.89 g/mol. Its IUPAC name is 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one
PubChem CID50915499
Molecular FormulaC22H23ClF6N4O3
Molecular Weight540.89 g/mol
Exact Mass540.14
IUPAC Name4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one
SMILESO=C(CNc1ccnn(CCCC(F)(F)F)c1=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C22H23ClF6N4O3/c23-16-3-2-14(22(27,28)29)12-18(16)36-15-5-10-32(11-6-15)19(34)13-30-17-4-8-31-33(20(17)35)9-1-7-21(24,25)26/h2-4,8,12,15,30H,1,5-7,9-11,13H2
InChIKeyCVVAOMNRKPLVMC-UHFFFAOYSA-N
XLogP4.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.89
LogP ≤ 54.74
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-(4,4,4-trifluorobutyl)pyridazin-3-one?
The IUPAC name of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one (CID 50915499) is 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one.
What is the SMILES notation for 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one?
The canonical SMILES for 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one is O=C(CNc1ccnn(CCCC(F)(F)F)c1=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]-2-(4,4,4-trifluorobutyl)pyridazin-3-one?
The InChIKey is CVVAOMNRKPLVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF6N4O3/c23-16-3-2-14(22(27,28)29)12-18(16)36-15-5-10-32(11-6-15)19(34)13-30-17-4-8-31-33(20(17)35)9-1-7-21(24,25)26/h2-4,8,12,15,30H,1,5-7,9-11,13H2.
What are the key properties of 4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one?
4-[[2-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-(4,4,4-trifluorobutyl)pyridazin-3-one has a molecular weight of 540.89 g/mol, XLogP of 4.74, 8 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-(4,4,4-trifluorobutyl)pyridazin-3-one is sourced from PubChem (CID 50915499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).