2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C29H29F5N6O2 — CID 144611008

IUPAC2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1nc(C)c(-c2nnc(/C3=C/CN/C(C(F)(F)F)=C\CC3)o2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C29H29F5N6O2/c1-16-25(28-39-38-27(42-28)19-5-3-8-23(29(32,33)34)35-12-9-19)26(37-17(2)36-16)18-10-13-40(14-11-18)24(41)15-20-21(30)6-4-7-22(20)31/h4,6-9,18,35H,3,5,10-15H2,1-2H3/b19-9+,23-8-
InChIKeyVDVKVMHEXKKJPP-XJOXDBEVSA-N
MW588.58 g/mol
LogP5.58
Rot. Bonds5

About 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 144611008) has the molecular formula C29H29F5N6O2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID144611008
Molecular FormulaC29H29F5N6O2
Molecular Weight588.58 g/mol
Exact Mass588.23
IUPAC Name2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCc1nc(C)c(-c2nnc(/C3=C/CN/C(C(F)(F)F)=C\CC3)o2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C29H29F5N6O2/c1-16-25(28-39-38-27(42-28)19-5-3-8-23(29(32,33)34)35-12-9-19)26(37-17(2)36-16)18-10-13-40(14-11-18)24(41)15-20-21(30)6-4-7-22(20)31/h4,6-9,18,35H,3,5,10-15H2,1-2H3/b19-9+,23-8-
InChIKeyVDVKVMHEXKKJPP-XJOXDBEVSA-N
XLogP5.58
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 144611008) is 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone is Cc1nc(C)c(-c2nnc(/C3=C/CN/C(C(F)(F)F)=C\CC3)o2)c(C2CCN(C(=O)Cc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is VDVKVMHEXKKJPP-XJOXDBEVSA-N. The full InChI is InChI=1S/C29H29F5N6O2/c1-16-25(28-39-38-27(42-28)19-5-3-8-23(29(32,33)34)35-12-9-19)26(37-17(2)36-16)18-10-13-40(14-11-18)24(41)15-20-21(30)6-4-7-22(20)31/h4,6-9,18,35H,3,5,10-15H2,1-2H3/b19-9+,23-8-.
What are the key properties of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 588.58 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[5-[(3E,7Z)-8-(trifluoromethyl)-1,2,5,6-tetrahydroazocin-4-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 144611008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).