tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde

C63H76ClF6N13O11S3 — CID 158991708

About tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde

tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde (PubChem CID 158991708) has the molecular formula C63H76ClF6N13O11S3 and a molecular weight of 1437.02 g/mol. Its IUPAC name is tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158991708
• Molecular Formula: C63H76ClF6N13O11S3
• Molecular Weight: 1437.02 g/mol
• Exact Mass: 1435.45
• IUPAC Name: tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde
• SMILES: CC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.CC(C)C1NCCn2c1nc1ccc(S(C)(=O)=O)cc12.CC(C)C1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C.O=CC(F)(F)F
• InChI: InChI=1S/C21H25N5O3S.C19H27N3O4S.C14H19N3O2S.C7H4ClF3N2O.C2HF3O/c1-12(2)19-20-24-17-7-6-15(30(5,28)29)10-18(17)25(20)8-9-26(19)21-22-11-16(14(4)27)13(3)23-21;1-12(2)16-17-20-14-8-7-13(27(6,24)25)11-15(14)21(17)9-10-22(16)18(23)26-19(3,4)5;1-9(2)13-14-16-11-5-4-10(20(3,18)19)8-12(11)17(14)7-6-15-13;1-3(14)4-2-12-6(8)13-5(4)7(9,10)11;3-2(4,5)1-6/h6-7,10-12,19H,8-9H2,1-5H3;7-8,11-12,16H,9-10H2,1-6H3;4-5,8-9,13,15H,6-7H2,1-3H3;2H,1H3;1H
• InChIKey: JQFXCXDELNZTNH-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 303.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.02
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde (CID 158991708) is tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde is CC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc(N2CCn3c(nc4ccc(S(C)(=O)=O)cc43)C2C(C)C)nc1C.CC(C)C1NCCn2c1nc1ccc(S(C)(=O)=O)cc12.CC(C)C1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde?

The InChIKey is JQFXCXDELNZTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S.C19H27N3O4S.C14H19N3O2S.C7H4ClF3N2O.C2HF3O/c1-12(2)19-20-24-17-7-6-15(30(5,28)29)10-18(17)25(20)8-9-26(19)21-22-11-16(14(4)27)13(3)23-21;1-12(2)16-17-20-14-8-7-13(27(6,24)25)11-15(14)21(17)9-10-22(16)18(23)26-19(3,4)5;1-9(2)13-14-16-11-5-4-10(20(3,18)19)8-12(11)17(14)7-6-15-13;1-3(14)4-2-12-6(8)13-5(4)7(9,10)11;3-2(4,5)1-6/h6-7,10-12,19H,8-9H2,1-5H3;7-8,11-12,16H,9-10H2,1-6H3;4-5,8-9,13,15H,6-7H2,1-3H3;2H,1H3;1H.

What are the key properties of tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde?

tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde has a molecular weight of 1437.02 g/mol, XLogP of 11.18, 9 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate;1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)pyrimidin-5-yl]ethanone;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158991708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).