3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane

C22H24F4N2O3S — CID 90898039

IUPAC3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane
SMILESO=S(=O)(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CO2
InChIInChI=1S/C22H24F4N2O3S/c23-19-7-5-17(6-8-19)13-27-15-21(31-16-27)9-11-28(12-10-21)32(29,30)14-18-3-1-2-4-20(18)22(24,25)26/h1-8H,9-16H2
InChIKeyOVISSICETNUGTH-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.00
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane

3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane (PubChem CID 90898039) has the molecular formula C22H24F4N2O3S and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane
PubChem CID90898039
Molecular FormulaC22H24F4N2O3S
Molecular Weight472.50 g/mol
Exact Mass472.14
IUPAC Name3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane
SMILESO=S(=O)(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CO2
InChIInChI=1S/C22H24F4N2O3S/c23-19-7-5-17(6-8-19)13-27-15-21(31-16-27)9-11-28(12-10-21)32(29,30)14-18-3-1-2-4-20(18)22(24,25)26/h1-8H,9-16H2
InChIKeyOVISSICETNUGTH-UHFFFAOYSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane (CID 90898039) is 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane is O=S(=O)(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CO2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane?
The InChIKey is OVISSICETNUGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O3S/c23-19-7-5-17(6-8-19)13-27-15-21(31-16-27)9-11-28(12-10-21)32(29,30)14-18-3-1-2-4-20(18)22(24,25)26/h1-8H,9-16H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane?
3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane has a molecular weight of 472.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decane is sourced from PubChem (CID 90898039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).