2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one

C23H25F3N2O2 — CID 131679042

IUPAC2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
SMILESO=C1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CN1Cc1ccccc1
InChIInChI=1S/C23H25F3N2O2/c24-23(25,26)20-8-4-7-19(11-20)13-27-9-10-30-17-22(15-27)12-21(29)28(16-22)14-18-5-2-1-3-6-18/h1-8,11H,9-10,12-17H2
InChIKeyRIOAJAISDOYSHL-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.96
Rot. Bonds4

About 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one

2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one (PubChem CID 131679042) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
PubChem CID131679042
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
SMILESO=C1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CN1Cc1ccccc1
InChIInChI=1S/C23H25F3N2O2/c24-23(25,26)20-8-4-7-19(11-20)13-27-9-10-30-17-22(15-27)12-21(29)28(16-22)14-18-5-2-1-3-6-18/h1-8,11H,9-10,12-17H2
InChIKeyRIOAJAISDOYSHL-UHFFFAOYSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one (CID 131679042) is 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one is O=C1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The InChIKey is RIOAJAISDOYSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c24-23(25,26)20-8-4-7-19(11-20)13-27-9-10-30-17-22(15-27)12-21(29)28(16-22)14-18-5-2-1-3-6-18/h1-8,11H,9-10,12-17H2.
What are the key properties of 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one has a molecular weight of 418.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 131679042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).