[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone

C27H26F3N7O2 — CID 59471901

IUPAC[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4nnc(-c5ccccc5)o4)n3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H26F3N7O2/c1-36(2)18-10-12-37(13-11-18)26(38)17-8-9-19(20(14-17)27(28,29)30)21-15-32-23(31)22(33-21)25-35-34-24(39-25)16-6-4-3-5-7-16/h3-9,14-15,18H,10-13H2,1-2H3,(H2,31,32)
InChIKeyAHZWXJYOXFUOEW-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.63
Rot. Bonds5

About [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone

[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 59471901) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID59471901
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4nnc(-c5ccccc5)o4)n3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H26F3N7O2/c1-36(2)18-10-12-37(13-11-18)26(38)17-8-9-19(20(14-17)27(28,29)30)21-15-32-23(31)22(33-21)25-35-34-24(39-25)16-6-4-3-5-7-16/h3-9,14-15,18H,10-13H2,1-2H3,(H2,31,32)
InChIKeyAHZWXJYOXFUOEW-UHFFFAOYSA-N
XLogP4.63
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 59471901) is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4nnc(-c5ccccc5)o4)n3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is AHZWXJYOXFUOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-36(2)18-10-12-37(13-11-18)26(38)17-8-9-19(20(14-17)27(28,29)30)21-15-32-23(31)22(33-21)25-35-34-24(39-25)16-6-4-3-5-7-16/h3-9,14-15,18H,10-13H2,1-2H3,(H2,31,32).
What are the key properties of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 537.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3-(trifluoromethyl)phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 59471901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).