2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one

C24H27F3N2O2 — CID 131679034

IUPAC2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
SMILESCC(c1ccccc1)N1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O
InChIInChI=1S/C24H27F3N2O2/c1-18(20-7-3-2-4-8-20)29-16-23(13-22(29)30)15-28(10-11-31-17-23)14-19-6-5-9-21(12-19)24(25,26)27/h2-9,12,18H,10-11,13-17H2,1H3
InChIKeyUSVJYXWSPOVLSY-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.52
Rot. Bonds4

About 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one

2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one (PubChem CID 131679034) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
PubChem CID131679034
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
SMILESCC(c1ccccc1)N1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O
InChIInChI=1S/C24H27F3N2O2/c1-18(20-7-3-2-4-8-20)29-16-23(13-22(29)30)15-28(10-11-31-17-23)14-19-6-5-9-21(12-19)24(25,26)27/h2-9,12,18H,10-11,13-17H2,1H3
InChIKeyUSVJYXWSPOVLSY-UHFFFAOYSA-N
XLogP4.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one (CID 131679034) is 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one is CC(c1ccccc1)N1CC2(COCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1=O.
What is the InChIKey of 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The InChIKey is USVJYXWSPOVLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-18(20-7-3-2-4-8-20)29-16-23(13-22(29)30)15-28(10-11-31-17-23)14-19-6-5-9-21(12-19)24(25,26)27/h2-9,12,18H,10-11,13-17H2,1H3.
What are the key properties of 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one has a molecular weight of 432.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 131679034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).