2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H26F3N5O2 — CID 78147981

IUPAC2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C1NC(C2CN(Cc3ccccc3)CC2C(F)(F)F)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C22H26F3N5O2/c23-22(24,25)17-13-29(11-14-4-2-1-3-5-14)12-16(17)19-27-21(31)18-10-26-20(30(18)28-19)15-6-8-32-9-7-15/h1-5,10,15-17,19,28H,6-9,11-13H2,(H,27,31)
InChIKeyZIDMTSOVJZCXEL-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.70
Rot. Bonds4

About 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147981) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147981
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C1NC(C2CN(Cc3ccccc3)CC2C(F)(F)F)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C22H26F3N5O2/c23-22(24,25)17-13-29(11-14-4-2-1-3-5-14)12-16(17)19-27-21(31)18-10-26-20(30(18)28-19)15-6-8-32-9-7-15/h1-5,10,15-17,19,28H,6-9,11-13H2,(H,27,31)
InChIKeyZIDMTSOVJZCXEL-UHFFFAOYSA-N
XLogP2.70
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147981) is 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is O=C1NC(C2CN(Cc3ccccc3)CC2C(F)(F)F)Nn2c1cnc2C1CCOCC1.
What is the InChIKey of 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is ZIDMTSOVJZCXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c23-22(24,25)17-13-29(11-14-4-2-1-3-5-14)12-16(17)19-27-21(31)18-10-26-20(30(18)28-19)15-6-8-32-9-7-15/h1-5,10,15-17,19,28H,6-9,11-13H2,(H,27,31).
What are the key properties of 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 449.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).