1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one

C25H26F3NO5 — CID 158396163

IUPAC1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2cc(CC(=O)N3CCC4(CC3)OCCO4)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H26F3NO5/c1-2-22(30)18-3-5-20(6-4-18)34-21-14-17(13-19(16-21)25(26,27)28)15-23(31)29-9-7-24(8-10-29)32-11-12-33-24/h3-6,13-14,16H,2,7-12,15H2,1H3
InChIKeyHSBQFYVMGASAJE-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.00
Rot. Bonds6

About 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one

1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one (PubChem CID 158396163) has the molecular formula C25H26F3NO5 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
PubChem CID158396163
Molecular FormulaC25H26F3NO5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2cc(CC(=O)N3CCC4(CC3)OCCO4)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H26F3NO5/c1-2-22(30)18-3-5-20(6-4-18)34-21-14-17(13-19(16-21)25(26,27)28)15-23(31)29-9-7-24(8-10-29)32-11-12-33-24/h3-6,13-14,16H,2,7-12,15H2,1H3
InChIKeyHSBQFYVMGASAJE-UHFFFAOYSA-N
XLogP5.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one (CID 158396163) is 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2cc(CC(=O)N3CCC4(CC3)OCCO4)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
The InChIKey is HSBQFYVMGASAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO5/c1-2-22(30)18-3-5-20(6-4-18)34-21-14-17(13-19(16-21)25(26,27)28)15-23(31)29-9-7-24(8-10-29)32-11-12-33-24/h3-6,13-14,16H,2,7-12,15H2,1H3.
What are the key properties of 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?
1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one has a molecular weight of 477.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 158396163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).