9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one

C25H24F6N2O3 — CID 147352530

IUPAC9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESCc1cc(F)ccc1C1CNC(=O)CC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C25H24F6N2O3/c1-15-12-16(26)6-7-17(15)19-14-32-21(34)13-23(19)8-10-33(11-9-23)22(35)24(27,28)18-4-2-3-5-20(18)36-25(29,30)31/h2-7,12,19H,8-11,13-14H2,1H3,(H,32,34)
InChIKeyDFRHCWJNTOFDJP-UHFFFAOYSA-N
MW514.47 g/mol
LogP5.04
Rot. Bonds4

About 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one

9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 147352530) has the molecular formula C25H24F6N2O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID147352530
Molecular FormulaC25H24F6N2O3
Molecular Weight514.47 g/mol
Exact Mass514.17
IUPAC Name9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one
SMILESCc1cc(F)ccc1C1CNC(=O)CC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C25H24F6N2O3/c1-15-12-16(26)6-7-17(15)19-14-32-21(34)13-23(19)8-10-33(11-9-23)22(35)24(27,28)18-4-2-3-5-20(18)36-25(29,30)31/h2-7,12,19H,8-11,13-14H2,1H3,(H,32,34)
InChIKeyDFRHCWJNTOFDJP-UHFFFAOYSA-N
XLogP5.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 147352530) is 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one is Cc1cc(F)ccc1C1CNC(=O)CC12CCN(C(=O)C(F)(F)c1ccccc1OC(F)(F)F)CC2.
What is the InChIKey of 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is DFRHCWJNTOFDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O3/c1-15-12-16(26)6-7-17(15)19-14-32-21(34)13-23(19)8-10-33(11-9-23)22(35)24(27,28)18-4-2-3-5-20(18)36-25(29,30)31/h2-7,12,19H,8-11,13-14H2,1H3,(H,32,34).
What are the key properties of 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one?
9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 514.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,2-difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 147352530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).