1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide

C18H21F3N6O3 — CID 139001146

IUPAC1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide
SMILESCN(C)C(=O)Cn1cc(C(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2)nn1
InChIInChI=1S/C18H21F3N6O3/c1-25(2)16(28)11-27-10-15(23-24-27)17(29)22-12-6-7-26(9-12)13-4-3-5-14(8-13)30-18(19,20)21/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,29)
InChIKeyVTBLFPBPMXHXCZ-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.27
Rot. Bonds6

About 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide

1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide (PubChem CID 139001146) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide
PubChem CID139001146
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide
SMILESCN(C)C(=O)Cn1cc(C(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2)nn1
InChIInChI=1S/C18H21F3N6O3/c1-25(2)16(28)11-27-10-15(23-24-27)17(29)22-12-6-7-26(9-12)13-4-3-5-14(8-13)30-18(19,20)21/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,29)
InChIKeyVTBLFPBPMXHXCZ-UHFFFAOYSA-N
XLogP1.27
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide (CID 139001146) is 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide is CN(C)C(=O)Cn1cc(C(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2)nn1.
What is the InChIKey of 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide?
The InChIKey is VTBLFPBPMXHXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O3/c1-25(2)16(28)11-27-10-15(23-24-27)17(29)22-12-6-7-26(9-12)13-4-3-5-14(8-13)30-18(19,20)21/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,29).
What are the key properties of 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide?
1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-oxoethyl]-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 139001146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).