[3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone

C17H19F3N4O2 — CID 45178334

IUPAC[3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
SMILESCOCC1CCN(C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)nn2)C1
InChIInChI=1S/C17H19F3N4O2/c1-26-11-13-5-6-23(8-13)16(25)15-10-24(22-21-15)9-12-3-2-4-14(7-12)17(18,19)20/h2-4,7,10,13H,5-6,8-9,11H2,1H3
InChIKeyVSEQRABNCBQHLV-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.45
Rot. Bonds5

About [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone

[3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone (PubChem CID 45178334) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
PubChem CID45178334
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name[3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
SMILESCOCC1CCN(C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)nn2)C1
InChIInChI=1S/C17H19F3N4O2/c1-26-11-13-5-6-23(8-13)16(25)15-10-24(22-21-15)9-12-3-2-4-14(7-12)17(18,19)20/h2-4,7,10,13H,5-6,8-9,11H2,1H3
InChIKeyVSEQRABNCBQHLV-UHFFFAOYSA-N
XLogP2.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The IUPAC name of [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone (CID 45178334) is [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone.
What is the SMILES notation for [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The canonical SMILES for [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone is COCC1CCN(C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)nn2)C1.
What is the InChIKey of [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The InChIKey is VSEQRABNCBQHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-26-11-13-5-6-23(8-13)16(25)15-10-24(22-21-15)9-12-3-2-4-14(7-12)17(18,19)20/h2-4,7,10,13H,5-6,8-9,11H2,1H3.
What are the key properties of [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
[3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone has a molecular weight of 368.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone is sourced from PubChem (CID 45178334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).