1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine

C111H116ClF15N34O7S — CID 162143143

About 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine

1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine (PubChem CID 162143143) has the molecular formula C111H116ClF15N34O7S and a molecular weight of 2390.87 g/mol. Its IUPAC name is 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine
• PubChem CID: 162143143
• Molecular Formula: C111H116ClF15N34O7S
• Molecular Weight: 2390.87 g/mol
• Exact Mass: 2388.89
• IUPAC Name: 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine
• SMILES: COc1ccc(CC/N=C(\NC(=O)Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1OC.Cc1cc(C2CCCN2c2nccc(C(F)(F)F)n2)no1.Cc1nc(C2CCCN2c2nccc(C(F)(F)F)n2)no1.FC(F)(F)c1ccnc(N2CCCC2c2cccs2)n1.FC(F)(F)c1ccnc(N2CCN(CCc3ccncc3)CC2)n1.N#CC1CN(c2nccc(C(F)(F)F)n2)CCN1Cc1ccccc1.O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1cc(Cl)ccn1
• InChI: InChI=1S/C24H28N6O3.C17H16F3N5.C16H17ClN6O2.C16H18F3N5.C13H13F3N4O.C13H12F3N3S.C12H12F3N5O/c1-16-14-17(2)27-23(26-16)29-22(30-24(31)28-19-8-6-5-7-9-19)25-13-12-18-10-11-20(32-3)21(15-18)33-4;18-17(19,20)15-6-7-22-16(23-15)25-9-8-24(14(10-21)12-25)11-13-4-2-1-3-5-13;17-12-2-5-18-13(10-12)15(25)21-11-14(24)22-6-8-23(9-7-22)16-19-3-1-4-20-16;17-16(18,19)14-3-7-21-15(22-14)24-11-9-23(10-12-24)8-4-13-1-5-20-6-2-13;1-8-7-9(19-21-8)10-3-2-6-20(10)12-17-5-4-11(18-12)13(14,15)16;14-13(15,16)11-5-6-17-12(18-11)19-7-1-3-9(19)10-4-2-8-20-10;1-7-17-10(19-21-7)8-3-2-6-20(8)11-16-5-4-9(18-11)12(13,14)15/h5-11,14-15H,12-13H2,1-4H3,(H3,25,26,27,28,29,30,31);1-7,14H,8-9,11-12H2;1-5,10H,6-9,11H2,(H,21,25);1-3,5-7H,4,8-12H2;4-5,7,10H,2-3,6H2,1H3;2,4-6,8-9H,1,3,7H2;4-5,8H,2-3,6H2,1H3
• InChIKey: ZKEQZOINWWKAEV-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 454.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.87
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine?

The IUPAC name of 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine (CID 162143143) is 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine?

The canonical SMILES for 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine is COc1ccc(CC/N=C(\NC(=O)Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1OC.Cc1cc(C2CCCN2c2nccc(C(F)(F)F)n2)no1.Cc1nc(C2CCCN2c2nccc(C(F)(F)F)n2)no1.FC(F)(F)c1ccnc(N2CCCC2c2cccs2)n1.FC(F)(F)c1ccnc(N2CCN(CCc3ccncc3)CC2)n1.N#CC1CN(c2nccc(C(F)(F)F)n2)CCN1Cc1ccccc1.O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1cc(Cl)ccn1.

What is the InChIKey of 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine?

The InChIKey is ZKEQZOINWWKAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3.C17H16F3N5.C16H17ClN6O2.C16H18F3N5.C13H13F3N4O.C13H12F3N3S.C12H12F3N5O/c1-16-14-17(2)27-23(26-16)29-22(30-24(31)28-19-8-6-5-7-9-19)25-13-12-18-10-11-20(32-3)21(15-18)33-4;18-17(19,20)15-6-7-22-16(23-15)25-9-8-24(14(10-21)12-25)11-13-4-2-1-3-5-13;17-12-2-5-18-13(10-12)15(25)21-11-14(24)22-6-8-23(9-7-22)16-19-3-1-4-20-16;17-16(18,19)14-3-7-21-15(22-14)24-11-9-23(10-12-24)8-4-13-1-5-20-6-2-13;1-8-7-9(19-21-8)10-3-2-6-20(10)12-17-5-4-11(18-12)13(14,15)16;14-13(15,16)11-5-6-17-12(18-11)19-7-1-3-9(19)10-4-2-8-20-10;1-7-17-10(19-21-7)8-3-2-6-20(8)11-16-5-4-9(18-11)12(13,14)15/h5-11,14-15H,12-13H2,1-4H3,(H3,25,26,27,28,29,30,31);1-7,14H,8-9,11-12H2;1-5,10H,6-9,11H2,(H,21,25);1-3,5-7H,4,8-12H2;4-5,7,10H,2-3,6H2,1H3;2,4-6,8-9H,1,3,7H2;4-5,8H,2-3,6H2,1H3.

What are the key properties of 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine?

1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 2390.87 g/mol, XLogP of 19.07, 24 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carbonitrile;4-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2,4-oxadiazole;5-methyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]-1,2-oxazole;2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine;2-(2-thiophen-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 162143143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).