1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone

C22H24F3N3O3 — CID 46390273

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)19-17-3-1-2-4-18(17)28(26-19)16-7-5-15(6-8-16)20(29)27-11-9-21(10-12-27)30-13-14-31-21/h5-8H,1-4,9-14H2
InChIKeyOHWVYANZOPWHJT-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.75
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone (PubChem CID 46390273) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone
PubChem CID46390273
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)19-17-3-1-2-4-18(17)28(26-19)16-7-5-15(6-8-16)20(29)27-11-9-21(10-12-27)30-13-14-31-21/h5-8H,1-4,9-14H2
InChIKeyOHWVYANZOPWHJT-UHFFFAOYSA-N
XLogP3.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone (CID 46390273) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone is O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone?
The InChIKey is OHWVYANZOPWHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c23-22(24,25)19-17-3-1-2-4-18(17)28(26-19)16-7-5-15(6-8-16)20(29)27-11-9-21(10-12-27)30-13-14-31-21/h5-8H,1-4,9-14H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone has a molecular weight of 435.45 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanone is sourced from PubChem (CID 46390273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).