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

C22H22F4N2O4S — CID 66902014

IUPAC3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3ccccc3C(F)(F)F)CC2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H22F4N2O4S/c23-18-7-5-16(6-8-18)13-27-15-21(32-20(27)29)9-11-28(12-10-21)33(30,31)14-17-3-1-2-4-19(17)22(24,25)26/h1-8H,9-15H2
InChIKeyVFPORYYWHDTJRW-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.16
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66902014) has the molecular formula C22H22F4N2O4S and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66902014
Molecular FormulaC22H22F4N2O4S
Molecular Weight486.49 g/mol
Exact Mass486.12
IUPAC Name3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3ccccc3C(F)(F)F)CC2)CN1Cc1ccc(F)cc1
InChIInChI=1S/C22H22F4N2O4S/c23-18-7-5-16(6-8-18)13-27-15-21(32-20(27)29)9-11-28(12-10-21)33(30,31)14-17-3-1-2-4-19(17)22(24,25)26/h1-8H,9-15H2
InChIKeyVFPORYYWHDTJRW-UHFFFAOYSA-N
XLogP4.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.16
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]decan-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66902014) is 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(S(=O)(=O)Cc3ccccc3C(F)(F)F)CC2)CN1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is VFPORYYWHDTJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4S/c23-18-7-5-16(6-8-18)13-27-15-21(32-20(27)29)9-11-28(12-10-21)33(30,31)14-17-3-1-2-4-19(17)22(24,25)26/h1-8H,9-15H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(4-fluorophenyl)methyl]-8-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 486.49 g/mol, XLogP of 4.16, 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]decan-2-one is sourced from PubChem (CID 66902014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).