2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

C23H27ClF3N5O2 — CID 136598877

IUPAC2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCC1CN(Cc2cc(Cl)cc(C(F)(F)F)c2)CC1C1=NC2=CN(C3CCOCC3)CN2C(=O)N1
InChIInChI=1S/C23H27ClF3N5O2/c1-14-9-30(10-15-6-16(23(25,26)27)8-17(24)7-15)11-19(14)21-28-20-12-31(13-32(20)22(33)29-21)18-2-4-34-5-3-18/h6-8,12,14,18-19H,2-5,9-11,13H2,1H3,(H,28,29,33)
InChIKeyYJYOAOUQUMTHLW-UHFFFAOYSA-N
MW497.95 g/mol
LogP4.10
Rot. Bonds4

About 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136598877) has the molecular formula C23H27ClF3N5O2 and a molecular weight of 497.95 g/mol. Its IUPAC name is 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID136598877
Molecular FormulaC23H27ClF3N5O2
Molecular Weight497.95 g/mol
Exact Mass497.18
IUPAC Name2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESCC1CN(Cc2cc(Cl)cc(C(F)(F)F)c2)CC1C1=NC2=CN(C3CCOCC3)CN2C(=O)N1
InChIInChI=1S/C23H27ClF3N5O2/c1-14-9-30(10-15-6-16(23(25,26)27)8-17(24)7-15)11-19(14)21-28-20-12-31(13-32(20)22(33)29-21)18-2-4-34-5-3-18/h6-8,12,14,18-19H,2-5,9-11,13H2,1H3,(H,28,29,33)
InChIKeyYJYOAOUQUMTHLW-UHFFFAOYSA-N
XLogP4.10
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (CID 136598877) is 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is CC1CN(Cc2cc(Cl)cc(C(F)(F)F)c2)CC1C1=NC2=CN(C3CCOCC3)CN2C(=O)N1.
What is the InChIKey of 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is YJYOAOUQUMTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N5O2/c1-14-9-30(10-15-6-16(23(25,26)27)8-17(24)7-15)11-19(14)21-28-20-12-31(13-32(20)22(33)29-21)18-2-4-34-5-3-18/h6-8,12,14,18-19H,2-5,9-11,13H2,1H3,(H,28,29,33).
What are the key properties of 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 497.95 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136598877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).