1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C25H29F3N2O2 — CID 147679694

IUPAC1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccccc1C1CNCCC12CCN(C(=O)Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C25H29F3N2O2/c1-32-22-9-5-3-7-19(22)21-17-29-13-10-24(21)11-14-30(15-12-24)23(31)16-18-6-2-4-8-20(18)25(26,27)28/h2-9,21,29H,10-17H2,1H3
InChIKeyGOWILSCHJWMHCA-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.64
Rot. Bonds4

About 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 147679694) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID147679694
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccccc1C1CNCCC12CCN(C(=O)Cc1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C25H29F3N2O2/c1-32-22-9-5-3-7-19(22)21-17-29-13-10-24(21)11-14-30(15-12-24)23(31)16-18-6-2-4-8-20(18)25(26,27)28/h2-9,21,29H,10-17H2,1H3
InChIKeyGOWILSCHJWMHCA-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 147679694) is 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is COc1ccccc1C1CNCCC12CCN(C(=O)Cc1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GOWILSCHJWMHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-32-22-9-5-3-7-19(22)21-17-29-13-10-24(21)11-14-30(15-12-24)23(31)16-18-6-2-4-8-20(18)25(26,27)28/h2-9,21,29H,10-17H2,1H3.
What are the key properties of 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 446.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 147679694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).