4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one

C22H25ClF3N3O5S — CID 171823750

IUPAC4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2COCCS2(=O)=O)cnn1C1CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25ClF3N3O5S/c23-20-19(27-11-18-13-33-8-9-35(18,31)32)12-28-29(21(20)30)15-4-6-16(7-5-15)34-17-3-1-2-14(10-17)22(24,25)26/h1-3,10,12,15-16,18,27H,4-9,11,13H2/t15?,16?,18-/m0/s1
InChIKeyFDTYPANOBLJMOO-HTWSVDAQSA-N
MW535.97 g/mol
LogP3.70
Rot. Bonds6

About 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one

4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one (PubChem CID 171823750) has the molecular formula C22H25ClF3N3O5S and a molecular weight of 535.97 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one
PubChem CID171823750
Molecular FormulaC22H25ClF3N3O5S
Molecular Weight535.97 g/mol
Exact Mass535.12
IUPAC Name4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2COCCS2(=O)=O)cnn1C1CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25ClF3N3O5S/c23-20-19(27-11-18-13-33-8-9-35(18,31)32)12-28-29(21(20)30)15-4-6-16(7-5-15)34-17-3-1-2-14(10-17)22(24,25)26/h1-3,10,12,15-16,18,27H,4-9,11,13H2/t15?,16?,18-/m0/s1
InChIKeyFDTYPANOBLJMOO-HTWSVDAQSA-N
XLogP3.70
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one (CID 171823750) is 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one is O=c1c(Cl)c(NC[C@H]2COCCS2(=O)=O)cnn1C1CCC(Oc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one?
The InChIKey is FDTYPANOBLJMOO-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H25ClF3N3O5S/c23-20-19(27-11-18-13-33-8-9-35(18,31)32)12-28-29(21(20)30)15-4-6-16(7-5-15)34-17-3-1-2-14(10-17)22(24,25)26/h1-3,10,12,15-16,18,27H,4-9,11,13H2/t15?,16?,18-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one?
4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one has a molecular weight of 535.97 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-2-[4-[3-(trifluoromethyl)phenoxy]cyclohexyl]pyridazin-3-one is sourced from PubChem (CID 171823750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).