5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one

C29H33F4N3O4 — CID 147999552

IUPAC5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESCC(C)(C(=O)N1CCC2(CC1)NC(=O)NCC2c1ccc(F)cc1O[C@H]1CCOC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H33F4N3O4/c1-27(2,18-4-3-5-19(14-18)29(31,32)33)25(37)36-11-9-28(10-12-36)23(16-34-26(38)35-28)22-7-6-20(30)15-24(22)40-21-8-13-39-17-21/h3-7,14-15,21,23H,8-13,16-17H2,1-2H3,(H2,34,35,38)/t21-,23?/m0/s1
InChIKeyIWRBTKIQKLRBPM-BBQAJUCSSA-N
MW563.59 g/mol
LogP4.75
Rot. Bonds5

About 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one

5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one (PubChem CID 147999552) has the molecular formula C29H33F4N3O4 and a molecular weight of 563.59 g/mol. Its IUPAC name is 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
PubChem CID147999552
Molecular FormulaC29H33F4N3O4
Molecular Weight563.59 g/mol
Exact Mass563.24
IUPAC Name5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
SMILESCC(C)(C(=O)N1CCC2(CC1)NC(=O)NCC2c1ccc(F)cc1O[C@H]1CCOC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H33F4N3O4/c1-27(2,18-4-3-5-19(14-18)29(31,32)33)25(37)36-11-9-28(10-12-36)23(16-34-26(38)35-28)22-7-6-20(30)15-24(22)40-21-8-13-39-17-21/h3-7,14-15,21,23H,8-13,16-17H2,1-2H3,(H2,34,35,38)/t21-,23?/m0/s1
InChIKeyIWRBTKIQKLRBPM-BBQAJUCSSA-N
XLogP4.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one with MolForge

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Related Compounds

(5R)-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 150895177
5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 155904384
tert-butyl 5-(2-cyclobutyloxy-4-fluorophenyl)-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate
CID 151194812
tert-butyl 5-[4-fluoro-2-(3-methoxypropoxy)phenyl]-2-oxo-1,3,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155896343
tert-butyl 5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 150768976
(5S)-5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 150313287
5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
CID 147408908
9-benzyl-5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 149423266
3-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256395
1-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one
CID 75372374
1-(3-aminopiperidin-1-yl)-2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119379948
oxolan-3-yl 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylate
CID 102558626

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one (CID 147999552) is 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one is CC(C)(C(=O)N1CCC2(CC1)NC(=O)NCC2c1ccc(F)cc1O[C@H]1CCOC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is IWRBTKIQKLRBPM-BBQAJUCSSA-N. The full InChI is InChI=1S/C29H33F4N3O4/c1-27(2,18-4-3-5-19(14-18)29(31,32)33)25(37)36-11-9-28(10-12-36)23(16-34-26(38)35-28)22-7-6-20(30)15-24(22)40-21-8-13-39-17-21/h3-7,14-15,21,23H,8-13,16-17H2,1-2H3,(H2,34,35,38)/t21-,23?/m0/s1.
What are the key properties of 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?
5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 563.59 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-9-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 147999552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).