5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one

C21H28F3N5O — CID 118688474

IUPAC5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H28F3N5O/c1-25-9-10-28(2)13-17-11-26-27-20(17)16-5-8-19(30)29(14-16)12-15-3-6-18(7-4-15)21(22,23)24/h3-4,6-7,11,16,25H,5,8-10,12-14H2,1-2H3,(H,26,27)
InChIKeyCYACKAHRFQGDOE-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.99
Rot. Bonds8

About 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one

5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 118688474) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID118688474
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Name5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H28F3N5O/c1-25-9-10-28(2)13-17-11-26-27-20(17)16-5-8-19(30)29(14-16)12-15-3-6-18(7-4-15)21(22,23)24/h3-4,6-7,11,16,25H,5,8-10,12-14H2,1-2H3,(H,26,27)
InChIKeyCYACKAHRFQGDOE-UHFFFAOYSA-N
XLogP2.99
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 118688474) is 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one is CNCCN(C)Cc1cn[nH]c1C1CCC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The InChIKey is CYACKAHRFQGDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-25-9-10-28(2)13-17-11-26-27-20(17)16-5-8-19(30)29(14-16)12-15-3-6-18(7-4-15)21(22,23)24/h3-4,6-7,11,16,25H,5,8-10,12-14H2,1-2H3,(H,26,27).
What are the key properties of 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one has a molecular weight of 423.48 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 118688474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).