3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one

C31H33F3N6O3 — CID 155205948

IUPAC3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCNC1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)(F)F)CC5)cnn34)cc2C1
InChIInChI=1S/C31H33F3N6O3/c1-35-24-14-21-7-8-22(13-23(21)15-24)26-17-36-28-29(42)39(19-37-40(26)28)18-30(43)9-11-38(12-10-30)27(41)16-25(31(32,33)34)20-5-3-2-4-6-20/h2-8,13,17,19,24-25,35,43H,9-12,14-16,18H2,1H3
InChIKeyURRFVJSGLKWKCE-UHFFFAOYSA-N
MW594.64 g/mol
LogP3.33
Rot. Bonds7

About 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 155205948) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID155205948
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC Name3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCNC1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)(F)F)CC5)cnn34)cc2C1
InChIInChI=1S/C31H33F3N6O3/c1-35-24-14-21-7-8-22(13-23(21)15-24)26-17-36-28-29(42)39(19-37-40(26)28)18-30(43)9-11-38(12-10-30)27(41)16-25(31(32,33)34)20-5-3-2-4-6-20/h2-8,13,17,19,24-25,35,43H,9-12,14-16,18H2,1H3
InChIKeyURRFVJSGLKWKCE-UHFFFAOYSA-N
XLogP3.33
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

7-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 155206101
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 156775165
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(1H-indazol-6-yl)imidazo[2,1-f][1,2,4]triazin-4-one
CID 155205935
tert-butyl N-[5-[3-[[1-[3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-oxoimidazo[2,1-f][1,2,4]triazin-7-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
CID 155205661
7-(4-fluorophenyl)-3-[[4-hydroxy-1-[5-(1-phenylethyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 155205719
3-[3-(dimethylamino)prop-1-ynyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414849
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide
CID 142754347
3-[4-[(1R)-1-aminoethyl]phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414846
3-[4-(1-aminocyclobutyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414738
benzyl 4-hydroxy-4-[[7-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl]methyl]piperidine-1-carboxylate
CID 155195706
7-(2-amino-2,3-dihydro-1H-inden-5-yl)-3-[[4-hydroxy-1-[1-[5-(6-methyl-3-pyridinyl)pyridine-3-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 155205978
5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide
CID 159802069

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one (CID 155205948) is 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one is CNC1Cc2ccc(-c3cnc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)(F)F)CC5)cnn34)cc2C1.
What is the InChIKey of 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is URRFVJSGLKWKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-35-24-14-21-7-8-22(13-23(21)15-24)26-17-36-28-29(42)39(19-37-40(26)28)18-30(43)9-11-38(12-10-30)27(41)16-25(31(32,33)34)20-5-3-2-4-6-20/h2-8,13,17,19,24-25,35,43H,9-12,14-16,18H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 594.64 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-7-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155205948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).