1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C28H32F4N2O3 — CID 146958308

IUPAC1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCC2(CCNCC2c2ccc(F)cc2O[C@@H]2CCOC2)CC1
InChIInChI=1S/C28H32F4N2O3/c29-20-5-6-22(25(16-20)37-21-7-14-36-18-21)24-17-33-11-8-27(24)9-12-34(13-10-27)26(35)15-19-3-1-2-4-23(19)28(30,31)32/h1-6,16,21,24,33H,7-15,17-18H2/t21-,24?/m1/s1
InChIKeyAKBTVILQKSOBEZ-CILPGNKCSA-N
MW520.57 g/mol
LogP4.94
Rot. Bonds5

About 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 146958308) has the molecular formula C28H32F4N2O3 and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID146958308
Molecular FormulaC28H32F4N2O3
Molecular Weight520.57 g/mol
Exact Mass520.23
IUPAC Name1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCC2(CCNCC2c2ccc(F)cc2O[C@@H]2CCOC2)CC1
InChIInChI=1S/C28H32F4N2O3/c29-20-5-6-22(25(16-20)37-21-7-14-36-18-21)24-17-33-11-8-27(24)9-12-34(13-10-27)26(35)15-19-3-1-2-4-23(19)28(30,31)32/h1-6,16,21,24,33H,7-15,17-18H2/t21-,24?/m1/s1
InChIKeyAKBTVILQKSOBEZ-CILPGNKCSA-N
XLogP4.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 146958308) is 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccccc1C(F)(F)F)N1CCC2(CCNCC2c2ccc(F)cc2O[C@@H]2CCOC2)CC1.
What is the InChIKey of 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AKBTVILQKSOBEZ-CILPGNKCSA-N. The full InChI is InChI=1S/C28H32F4N2O3/c29-20-5-6-22(25(16-20)37-21-7-14-36-18-21)24-17-33-11-8-27(24)9-12-34(13-10-27)26(35)15-19-3-1-2-4-23(19)28(30,31)32/h1-6,16,21,24,33H,7-15,17-18H2/t21-,24?/m1/s1.
What are the key properties of 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 520.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 146958308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).