9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C22H20F4N2O3 — CID 21139069

IUPAC9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C22H20F4N2O3/c23-17-11-15(10-16(12-17)22(24,25)26)19(29)28-8-6-21(7-9-28)18(13-27-20(30)31-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,27,30)
InChIKeyGHADIZJXCKLXAX-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.34
Rot. Bonds2

About 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 21139069) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID21139069
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C22H20F4N2O3/c23-17-11-15(10-16(12-17)22(24,25)26)19(29)28-8-6-21(7-9-28)18(13-27-20(30)31-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,27,30)
InChIKeyGHADIZJXCKLXAX-UHFFFAOYSA-N
XLogP4.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 21139069) is 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1NCC(c2ccccc2)C2(CCN(C(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)O1.
What is the InChIKey of 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is GHADIZJXCKLXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c23-17-11-15(10-16(12-17)22(24,25)26)19(29)28-8-6-21(7-9-28)18(13-27-20(30)31-21)14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,27,30).
What are the key properties of 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 436.41 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-fluoro-5-(trifluoromethyl)benzoyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 21139069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).