2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride

C94H106Cl2F12N24O22S2 — CID 159694434

About 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride

2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride (PubChem CID 159694434) has the molecular formula C94H106Cl2F12N24O22S2 and a molecular weight of 2287.04 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride
• PubChem CID: 159694434
• Molecular Formula: C94H106Cl2F12N24O22S2
• Molecular Weight: 2287.04 g/mol
• Exact Mass: 2284.65
• IUPAC Name: 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride
• SMILES: CC(C)[C@H]1NCCNC1=O.COC(=O)c1cc([N+](=O)[O-])c(F)cc1F.COC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](C(C)C)C2=O)cc1F.COC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1nccc(C)n1)C3C(C)C.Cc1ccnc(N2CCNC(=O)[C@H]2C(C)C)n1.Cl.FC(F)(F)c1ccnc(Cl)n1
• InChI: InChI=1S/C21H22F3N5O7S.C21H25N5O4S.C20H19F4N5O5.C12H18N4O.C8H5F2NO4.C7H14N2O.C5H2ClF3N2.ClH/c1-11(2)17-18(30)27(7-8-28(17)20-25-6-5-16(26-20)21(22,23)24)13-10-15(37(4,34)35)12(19(31)36-3)9-14(13)29(32)33;1-12(2)18-19-24-15-10-14(20(27)30-4)17(31(5,28)29)11-16(15)25(19)8-9-26(18)21-22-7-6-13(3)23-21;1-10(2)16-17(30)27(6-7-28(16)19-25-5-4-15(26-19)20(22,23)24)13-9-12(21)11(18(31)34-3)8-14(13)29(32)33;1-8(2)10-11(17)13-6-7-16(10)12-14-5-4-9(3)15-12;1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9;1-5(2)6-7(10)9-4-3-8-6;6-4-10-2-1-3(11-4)5(7,8)9;/h5-6,9-11,17H,7-8H2,1-4H3;6-7,10-12,18H,8-9H2,1-5H3;4-5,8-10,16H,6-7H2,1-3H3;4-5,8,10H,6-7H2,1-3H3,(H,13,17);2-3H,1H3;5-6,8H,3-4H2,1-2H3,(H,9,10);1-2H;1H/t17-;;16-;10-;;6-;;/m1.11.1../s1
• InChIKey: USFQOEHSGYYJJG-UDJYIDMDSA-N
• XLogP: 12.93
• TPSA: 573.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.04
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride?

The IUPAC name of 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride (CID 159694434) is 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride.

What is the SMILES notation for 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride?

The canonical SMILES for 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride is CC(C)[C@H]1NCCNC1=O.COC(=O)c1cc([N+](=O)[O-])c(F)cc1F.COC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](C(C)C)C2=O)cc1F.COC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccc(C(F)(F)F)n3)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1nccc(C)n1)C3C(C)C.Cc1ccnc(N2CCNC(=O)[C@H]2C(C)C)n1.Cl.FC(F)(F)c1ccnc(Cl)n1.

What is the InChIKey of 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride?

The InChIKey is USFQOEHSGYYJJG-UDJYIDMDSA-N. The full InChI is InChI=1S/C21H22F3N5O7S.C21H25N5O4S.C20H19F4N5O5.C12H18N4O.C8H5F2NO4.C7H14N2O.C5H2ClF3N2.ClH/c1-11(2)17-18(30)27(7-8-28(17)20-25-6-5-16(26-20)21(22,23)24)13-10-15(37(4,34)35)12(19(31)36-3)9-14(13)29(32)33;1-12(2)18-19-24-15-10-14(20(27)30-4)17(31(5,28)29)11-16(15)25(19)8-9-26(18)21-22-7-6-13(3)23-21;1-10(2)16-17(30)27(6-7-28(16)19-25-5-4-15(26-19)20(22,23)24)13-9-12(21)11(18(31)34-3)8-14(13)29(32)33;1-8(2)10-11(17)13-6-7-16(10)12-14-5-4-9(3)15-12;1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9;1-5(2)6-7(10)9-4-3-8-6;6-4-10-2-1-3(11-4)5(7,8)9;/h5-6,9-11,17H,7-8H2,1-4H3;6-7,10-12,18H,8-9H2,1-5H3;4-5,8-10,16H,6-7H2,1-3H3;4-5,8,10H,6-7H2,1-3H3,(H,13,17);2-3H,1H3;5-6,8H,3-4H2,1-2H3,(H,9,10);1-2H;1H/t17-;;16-;10-;;6-;;/m1.11.1../s1.

What are the key properties of 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride?

2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride has a molecular weight of 2287.04 g/mol, XLogP of 12.93, 20 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(trifluoromethyl)pyrimidine;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;methyl 2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carboxylate;methyl 2-methylsulfonyl-5-nitro-4-[(3R)-2-oxo-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzoate;(3R)-4-(4-methylpyrimidin-2-yl)-3-propan-2-ylpiperazin-2-one;(3R)-3-propan-2-ylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 159694434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).