5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one

C23H23F4N3O4 — CID 147040411

IUPAC5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2ccc(F)cc2O)C2(CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)N1
InChIInChI=1S/C23H23F4N3O4/c24-15-5-6-16(18(31)12-15)17-13-28-21(33)29-22(17)7-9-30(10-8-22)20(32)11-14-3-1-2-4-19(14)34-23(25,26)27/h1-6,12,17,31H,7-11,13H2,(H2,28,29,33)
InChIKeyAZIMOGXBYBXBSL-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.43
Rot. Bonds4

About 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one

5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one (PubChem CID 147040411) has the molecular formula C23H23F4N3O4 and a molecular weight of 481.45 g/mol. Its IUPAC name is 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
PubChem CID147040411
Molecular FormulaC23H23F4N3O4
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESO=C1NCC(c2ccc(F)cc2O)C2(CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)N1
InChIInChI=1S/C23H23F4N3O4/c24-15-5-6-16(18(31)12-15)17-13-28-21(33)29-22(17)7-9-30(10-8-22)20(32)11-14-3-1-2-4-19(14)34-23(25,26)27/h1-6,12,17,31H,7-11,13H2,(H2,28,29,33)
InChIKeyAZIMOGXBYBXBSL-UHFFFAOYSA-N
XLogP3.43
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(Dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 171355912
N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 16672669
5-(2-Cyclobutyloxy-4-fluorophenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 146743009
2,2-Difluoro-1-[11-[4-fluoro-2-(3-methoxypropoxy)phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 147056423
2,2-Difluoro-1-[11-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 147215388
9-[2,2-Difluoro-2-[2-(trifluoromethoxy)phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 147352530
1-[5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-2-hydroxy-1,3,9-triazaspiro[5.5]undecan-9-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
CID 147418289
1-[11-(2-Methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 147679694
5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 147704096
5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 147704097
2,2-Difluoro-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 147772786
1-[11-(4-Fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
CID 147947909

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one (CID 147040411) is 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one is O=C1NCC(c2ccc(F)cc2O)C2(CCN(C(=O)Cc3ccccc3OC(F)(F)F)CC2)N1.
What is the InChIKey of 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is AZIMOGXBYBXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O4/c24-15-5-6-16(18(31)12-15)17-13-28-21(33)29-22(17)7-9-30(10-8-22)20(32)11-14-3-1-2-4-19(14)34-23(25,26)27/h1-6,12,17,31H,7-11,13H2,(H2,28,29,33).
What are the key properties of 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 481.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-hydroxyphenyl)-9-[2-[2-(trifluoromethoxy)phenyl]acetyl]-1,3,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 147040411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).