N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide

C27H30FN5O5 — CID 118738172

IUPACN-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)Nc1cc(F)cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C27H30FN5O5/c1-32(2)24(35)12-11-23(34)29-20-15-18(14-19(28)16-20)26-30-27(38-31-26)22-10-6-7-13-33(22)25(36)17-37-21-8-4-3-5-9-21/h3-5,8-9,14-16,22H,6-7,10-13,17H2,1-2H3,(H,29,34)/t22-/m1/s1
InChIKeySQNYOFKIXSKKMV-JOCHJYFZSA-N
MW523.57 g/mol
LogP3.82
Rot. Bonds9

About N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide

N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide (PubChem CID 118738172) has the molecular formula C27H30FN5O5 and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound NameN-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide
PubChem CID118738172
Molecular FormulaC27H30FN5O5
Molecular Weight523.57 g/mol
Exact Mass523.22
IUPAC NameN-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide
SMILESCN(C)C(=O)CCC(=O)Nc1cc(F)cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIInChI=1S/C27H30FN5O5/c1-32(2)24(35)12-11-23(34)29-20-15-18(14-19(28)16-20)26-30-27(38-31-26)22-10-6-7-13-33(22)25(36)17-37-21-8-4-3-5-9-21/h3-5,8-9,14-16,22H,6-7,10-13,17H2,1-2H3,(H,29,34)/t22-/m1/s1
InChIKeySQNYOFKIXSKKMV-JOCHJYFZSA-N
XLogP3.82
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide?
The IUPAC name of N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide (CID 118738172) is N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide?
The canonical SMILES for N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide is CN(C)C(=O)CCC(=O)Nc1cc(F)cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.
What is the InChIKey of N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide?
The InChIKey is SQNYOFKIXSKKMV-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30FN5O5/c1-32(2)24(35)12-11-23(34)29-20-15-18(14-19(28)16-20)26-30-27(38-31-26)22-10-6-7-13-33(22)25(36)17-37-21-8-4-3-5-9-21/h3-5,8-9,14-16,22H,6-7,10-13,17H2,1-2H3,(H,29,34)/t22-/m1/s1.
What are the key properties of N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide?
N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide has a molecular weight of 523.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 118738172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).