2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide

C26H27F4N3O4 — CID 164570167

IUPAC2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)OC(=O)NC2c1ccccc1
InChIInChI=1S/C26H27F4N3O4/c1-15(2)20(31-22(34)18-14-17(26(28,29)30)8-9-19(18)27)23(35)33-12-10-25(11-13-33)21(32-24(36)37-25)16-6-4-3-5-7-16/h3-9,14-15,20-21H,10-13H2,1-2H3,(H,31,34)(H,32,36)/t20-,21?/m1/s1
InChIKeyWGGWKPYAYAQJEU-VQCQRNETSA-N
MW521.51 g/mol
LogP4.44
Rot. Bonds5

About 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 164570167) has the molecular formula C26H27F4N3O4 and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID164570167
Molecular FormulaC26H27F4N3O4
Molecular Weight521.51 g/mol
Exact Mass521.19
IUPAC Name2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)OC(=O)NC2c1ccccc1
InChIInChI=1S/C26H27F4N3O4/c1-15(2)20(31-22(34)18-14-17(26(28,29)30)8-9-19(18)27)23(35)33-12-10-25(11-13-33)21(32-24(36)37-25)16-6-4-3-5-7-16/h3-9,14-15,20-21H,10-13H2,1-2H3,(H,31,34)(H,32,36)/t20-,21?/m1/s1
InChIKeyWGGWKPYAYAQJEU-VQCQRNETSA-N
XLogP4.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide (CID 164570167) is 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)OC(=O)NC2c1ccccc1.
What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is WGGWKPYAYAQJEU-VQCQRNETSA-N. The full InChI is InChI=1S/C26H27F4N3O4/c1-15(2)20(31-22(34)18-14-17(26(28,29)30)8-9-19(18)27)23(35)33-12-10-25(11-13-33)21(32-24(36)37-25)16-6-4-3-5-7-16/h3-9,14-15,20-21H,10-13H2,1-2H3,(H,31,34)(H,32,36)/t20-,21?/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 521.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-3-methyl-1-oxo-1-(2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)butan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164570167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).