N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide

C18H20F3N5O2 — CID 74415860

IUPACN-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide
SMILESCN(Cc1ccncn1)C(=O)C1CC(COc2cccc(C(F)(F)F)c2)NN1
InChIInChI=1S/C18H20F3N5O2/c1-26(9-13-5-6-22-11-23-13)17(27)16-8-14(24-25-16)10-28-15-4-2-3-12(7-15)18(19,20)21/h2-7,11,14,16,24-25H,8-10H2,1H3
InChIKeyXOUWDKLIAPHZDB-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.77
Rot. Bonds6

About N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide

N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide (PubChem CID 74415860) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide
PubChem CID74415860
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC NameN-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide
SMILESCN(Cc1ccncn1)C(=O)C1CC(COc2cccc(C(F)(F)F)c2)NN1
InChIInChI=1S/C18H20F3N5O2/c1-26(9-13-5-6-22-11-23-13)17(27)16-8-14(24-25-16)10-28-15-4-2-3-12(7-15)18(19,20)21/h2-7,11,14,16,24-25H,8-10H2,1H3
InChIKeyXOUWDKLIAPHZDB-UHFFFAOYSA-N
XLogP1.77
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide?
The IUPAC name of N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide (CID 74415860) is N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide?
The canonical SMILES for N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide is CN(Cc1ccncn1)C(=O)C1CC(COc2cccc(C(F)(F)F)c2)NN1.
What is the InChIKey of N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide?
The InChIKey is XOUWDKLIAPHZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-26(9-13-5-6-22-11-23-13)17(27)16-8-14(24-25-16)10-28-15-4-2-3-12(7-15)18(19,20)21/h2-7,11,14,16,24-25H,8-10H2,1H3.
What are the key properties of N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide?
N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyrimidin-4-ylmethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 74415860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).