2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

C25H26F6N2O2 — CID 147215388

IUPAC2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C25H26F6N2O2/c1-16-14-17(26)6-7-18(16)20-15-32-11-8-23(20)9-12-33(13-10-23)22(34)24(27,28)19-4-2-3-5-21(19)35-25(29,30)31/h2-7,14,20,32H,8-13,15H2,1H3
InChIKeyCFZXWVIUPAYWPP-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.51
Rot. Bonds4

About 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 147215388) has the molecular formula C25H26F6N2O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
PubChem CID147215388
Molecular FormulaC25H26F6N2O2
Molecular Weight500.48 g/mol
Exact Mass500.19
IUPAC Name2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C25H26F6N2O2/c1-16-14-17(26)6-7-18(16)20-15-32-11-8-23(20)9-12-33(13-10-23)22(34)24(27,28)19-4-2-3-5-21(19)35-25(29,30)31/h2-7,14,20,32H,8-13,15H2,1H3
InChIKeyCFZXWVIUPAYWPP-UHFFFAOYSA-N
XLogP5.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (CID 147215388) is 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is Cc1cc(F)ccc1C1CNCCC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2.
What is the InChIKey of 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is CFZXWVIUPAYWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O2/c1-16-14-17(26)6-7-18(16)20-15-32-11-8-23(20)9-12-33(13-10-23)22(34)24(27,28)19-4-2-3-5-21(19)35-25(29,30)31/h2-7,14,20,32H,8-13,15H2,1H3.
What are the key properties of 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 500.48 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 147215388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).