2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide

C25H28F3N7O2 — CID 134819664

IUPAC2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O2/c1-33(2)21(36)14-35-9-6-16(7-10-35)8-11-37-19-5-4-17(12-18(19)25(26,27)28)22-23-24(34(3)15-30-23)32-20(13-29)31-22/h4-5,12,15-16H,6-11,14H2,1-3H3
InChIKeyJFUJZLAPAGNUKF-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.49
Rot. Bonds7

About 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 134819664) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID134819664
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O2/c1-33(2)21(36)14-35-9-6-16(7-10-35)8-11-37-19-5-4-17(12-18(19)25(26,27)28)22-23-24(34(3)15-30-23)32-20(13-29)31-22/h4-5,12,15-16H,6-11,14H2,1-3H3
InChIKeyJFUJZLAPAGNUKF-UHFFFAOYSA-N
XLogP3.49
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide (CID 134819664) is 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is JFUJZLAPAGNUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-33(2)21(36)14-35-9-6-16(7-10-35)8-11-37-19-5-4-17(12-18(19)25(26,27)28)22-23-24(34(3)15-30-23)32-20(13-29)31-22/h4-5,12,15-16H,6-11,14H2,1-3H3.
What are the key properties of 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 515.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-cyano-9-methylpurin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 134819664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).