(2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione

C22H35F3N4O3 — CID 174327298

IUPAC(2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
SMILESCCC(C)[C@H]1C(=O)N(CC2CCNCC2)CC2N1C(=O)[C@H](CC(C)C)N2C(=O)C(F)(F)F
InChIInChI=1S/C22H35F3N4O3/c1-5-14(4)18-20(31)27(11-15-6-8-26-9-7-15)12-17-28(21(32)22(23,24)25)16(10-13(2)3)19(30)29(17)18/h13-18,26H,5-12H2,1-4H3/t14?,16-,17?,18-/m0/s1
InChIKeyAVVCDVBXDJNXPK-STCOUPBVSA-N
MW460.54 g/mol
LogP2.22
Rot. Bonds6

About (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione

(2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione (PubChem CID 174327298) has the molecular formula C22H35F3N4O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione.

Molecular Properties

Compound Name(2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
PubChem CID174327298
Molecular FormulaC22H35F3N4O3
Molecular Weight460.54 g/mol
Exact Mass460.27
IUPAC Name(2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
SMILESCCC(C)[C@H]1C(=O)N(CC2CCNCC2)CC2N1C(=O)[C@H](CC(C)C)N2C(=O)C(F)(F)F
InChIInChI=1S/C22H35F3N4O3/c1-5-14(4)18-20(31)27(11-15-6-8-26-9-7-15)12-17-28(21(32)22(23,24)25)16(10-13(2)3)19(30)29(17)18/h13-18,26H,5-12H2,1-4H3/t14?,16-,17?,18-/m0/s1
InChIKeyAVVCDVBXDJNXPK-STCOUPBVSA-N
XLogP2.22
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651947
5-[2-(methylamino)ethyl]-N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]piperidin-4-yl]butyl]pyrrolidine-2-carboxamide
CID 145771282
2-[[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-diazinan-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 167040167
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 78891474
N-[[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 120024839
[1-(4,4-Difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 120348446
2-[4-(4,4-Difluoropyrrolidine-2-carbonyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone;dihydrochloride
CID 120351215
2-[4-(4,4-Difluoropyrrolidine-2-carbonyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 120351216
2-[1-(4,4-Difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone;dihydrochloride
CID 120352225
2-[1-(4,4-Difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 120352226
2-[1-(4,4-Difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 120352228
2-[1-(4,4-Difluoropyrrolidine-2-carbonyl)piperidin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 120954744

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione?
The IUPAC name of (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione (CID 174327298) is (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione.
What is the SMILES notation for (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione?
The canonical SMILES for (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione is CCC(C)[C@H]1C(=O)N(CC2CCNCC2)CC2N1C(=O)[C@H](CC(C)C)N2C(=O)C(F)(F)F.
What is the InChIKey of (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione?
The InChIKey is AVVCDVBXDJNXPK-STCOUPBVSA-N. The full InChI is InChI=1S/C22H35F3N4O3/c1-5-14(4)18-20(31)27(11-15-6-8-26-9-7-15)12-17-28(21(32)22(23,24)25)16(10-13(2)3)19(30)29(17)18/h13-18,26H,5-12H2,1-4H3/t14?,16-,17?,18-/m0/s1.
What are the key properties of (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione?
(2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione has a molecular weight of 460.54 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-butan-2-yl-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-1-(2,2,2-trifluoroacetyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione is sourced from PubChem (CID 174327298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).