N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide

C22H26F3N7O2 — CID 57398623

IUPACN,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C22H26F3N7O2/c1-30(2)20(33)14-31-10-8-15(9-11-31)13-26-19-7-6-18-21(27-19)32(29-28-18)16-4-3-5-17(12-16)34-22(23,24)25/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,26,27)
InChIKeyMSEIOEZJVWEMBQ-UHFFFAOYSA-N
MW477.49 g/mol
LogP2.93
Rot. Bonds7

About N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide

N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide (PubChem CID 57398623) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide
PubChem CID57398623
Molecular FormulaC22H26F3N7O2
Molecular Weight477.49 g/mol
Exact Mass477.21
IUPAC NameN,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIInChI=1S/C22H26F3N7O2/c1-30(2)20(33)14-31-10-8-15(9-11-31)13-26-19-7-6-18-21(27-19)32(29-28-18)16-4-3-5-17(12-16)34-22(23,24)25/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,26,27)
InChIKeyMSEIOEZJVWEMBQ-UHFFFAOYSA-N
XLogP2.93
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide (CID 57398623) is N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide is CN(C)C(=O)CN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide?
The InChIKey is MSEIOEZJVWEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c1-30(2)20(33)14-31-10-8-15(9-11-31)13-26-19-7-6-18-21(27-19)32(29-28-18)16-4-3-5-17(12-16)34-22(23,24)25/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,26,27).
What are the key properties of N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide?
N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide has a molecular weight of 477.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57398623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).