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

C25H27F5N2O3 — CID 147772786

IUPAC2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1ccccc1C1CNCCC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C25H27F5N2O3/c1-34-20-8-4-2-6-17(20)19-16-31-13-10-23(19)11-14-32(15-12-23)22(33)24(26,27)18-7-3-5-9-21(18)35-25(28,29)30/h2-9,19,31H,10-16H2,1H3
InChIKeyHGGJBDCMJRGQGH-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.07
Rot. Bonds5

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

2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 147772786) has the molecular formula C25H27F5N2O3 and a molecular weight of 498.49 g/mol. Its IUPAC name is 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
PubChem CID147772786
Molecular FormulaC25H27F5N2O3
Molecular Weight498.49 g/mol
Exact Mass498.19
IUPAC Name2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1ccccc1C1CNCCC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C25H27F5N2O3/c1-34-20-8-4-2-6-17(20)19-16-31-13-10-23(19)11-14-32(15-12-23)22(33)24(26,27)18-7-3-5-9-21(18)35-25(28,29)30/h2-9,19,31H,10-16H2,1H3
InChIKeyHGGJBDCMJRGQGH-UHFFFAOYSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (CID 147772786) is 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is COc1ccccc1C1CNCCC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2.
What is the InChIKey of 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is HGGJBDCMJRGQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N2O3/c1-34-20-8-4-2-6-17(20)19-16-31-13-10-23(19)11-14-32(15-12-23)22(33)24(26,27)18-7-3-5-9-21(18)35-25(28,29)30/h2-9,19,31H,10-16H2,1H3.
What are the key properties of 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 498.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 147772786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).