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

C23H26F3N5O2 — CID 136952677

IUPAC2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)C(C(F)(F)F)C1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O2/c1-14-12-30(13-15-5-3-2-4-6-15)19(23(24,25)26)18(14)20-28-22(32)17-11-27-21(31(17)29-20)16-7-9-33-10-8-16/h2-6,11,14,16,18-19H,7-10,12-13H2,1H3,(H,28,29,32)
InChIKeySSOOJARQSQSVCH-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.48
Rot. Bonds4

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

2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136952677) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136952677
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)C(C(F)(F)F)C1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C23H26F3N5O2/c1-14-12-30(13-15-5-3-2-4-6-15)19(23(24,25)26)18(14)20-28-22(32)17-11-27-21(31(17)29-20)16-7-9-33-10-8-16/h2-6,11,14,16,18-19H,7-10,12-13H2,1H3,(H,28,29,32)
InChIKeySSOOJARQSQSVCH-UHFFFAOYSA-N
XLogP3.48
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136952677) is 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccccc2)C(C(F)(F)F)C1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is SSOOJARQSQSVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-14-12-30(13-15-5-3-2-4-6-15)19(23(24,25)26)18(14)20-28-22(32)17-11-27-21(31(17)29-20)16-7-9-33-10-8-16/h2-6,11,14,16,18-19H,7-10,12-13H2,1H3,(H,28,29,32).
What are the key properties of 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 461.49 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-methyl-2-(trifluoromethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136952677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).