N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide

C25H23F3N6O3 — CID 134477710

IUPACN-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide
SMILESCc1nn(C)c2cc(-c3noc(C4CCN(C(=O)CNC(=O)c5cccc(F)c5)CC4(F)F)n3)ccc12
InChIInChI=1S/C25H23F3N6O3/c1-14-18-7-6-15(11-20(18)33(2)31-14)22-30-24(37-32-22)19-8-9-34(13-25(19,27)28)21(35)12-29-23(36)16-4-3-5-17(26)10-16/h3-7,10-11,19H,8-9,12-13H2,1-2H3,(H,29,36)
InChIKeyKAXOPBVQDFFMGH-UHFFFAOYSA-N
MW512.49 g/mol
LogP3.45
Rot. Bonds5

About N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide

N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 134477710) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide
PubChem CID134477710
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC NameN-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide
SMILESCc1nn(C)c2cc(-c3noc(C4CCN(C(=O)CNC(=O)c5cccc(F)c5)CC4(F)F)n3)ccc12
InChIInChI=1S/C25H23F3N6O3/c1-14-18-7-6-15(11-20(18)33(2)31-14)22-30-24(37-32-22)19-8-9-34(13-25(19,27)28)21(35)12-29-23(36)16-4-3-5-17(26)10-16/h3-7,10-11,19H,8-9,12-13H2,1-2H3,(H,29,36)
InChIKeyKAXOPBVQDFFMGH-UHFFFAOYSA-N
XLogP3.45
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide (CID 134477710) is N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide is Cc1nn(C)c2cc(-c3noc(C4CCN(C(=O)CNC(=O)c5cccc(F)c5)CC4(F)F)n3)ccc12.
What is the InChIKey of N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide?
The InChIKey is KAXOPBVQDFFMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-14-18-7-6-15(11-20(18)33(2)31-14)22-30-24(37-32-22)19-8-9-34(13-25(19,27)28)21(35)12-29-23(36)16-4-3-5-17(26)10-16/h3-7,10-11,19H,8-9,12-13H2,1-2H3,(H,29,36).
What are the key properties of N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide?
N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 512.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 134477710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).