2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide

C25H28F3N7O2 — CID 53259028

IUPAC2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(nnn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O2/c1-33(2)23(36)15-35-9-6-16(7-10-35)8-11-37-22-5-4-17(12-18(22)25(26,27)28)19-13-21-24(20(14-29)30-19)31-32-34(21)3/h4-5,12-13,16H,6-11,15H2,1-3H3
InChIKeyPDYACZOXYJHNLY-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.49
Rot. Bonds7

About 2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 53259028) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID53259028
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(nnn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O2/c1-33(2)23(36)15-35-9-6-16(7-10-35)8-11-37-22-5-4-17(12-18(22)25(26,27)28)19-13-21-24(20(14-29)30-19)31-32-34(21)3/h4-5,12-13,16H,6-11,15H2,1-3H3
InChIKeyPDYACZOXYJHNLY-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-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide (CID 53259028) is 2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(nnn4C)c(C#N)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is PDYACZOXYJHNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-33(2)23(36)15-35-9-6-16(7-10-35)8-11-37-22-5-4-17(12-18(22)25(26,27)28)19-13-21-24(20(14-29)30-19)31-32-34(21)3/h4-5,12-13,16H,6-11,15H2,1-3H3.
What are the key properties of 2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-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-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 53259028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).