5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C78H85Cl2F3N16O8S — CID 167623912

About 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167623912) has the molecular formula C78H85Cl2F3N16O8S and a molecular weight of 1534.61 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 167623912
• Molecular Formula: C78H85Cl2F3N16O8S
• Molecular Weight: 1534.61 g/mol
• Exact Mass: 1532.58
• IUPAC Name: 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CN(C)S(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H31ClFN5O3.C25H25ClFN5O2.C25H29FN6O3S/c1-28(2,3)38-27(37)34-14-12-18(13-15-34)24-21(10-6-17-4-8-20(30)9-5-17)25(36)35(33-24)26-31-22-11-7-19(29)16-23(22)32-26;1-15(33)31-12-10-17(11-13-31)23-20(8-4-16-2-6-19(27)7-3-16)24(34)32(30-23)25-28-21-9-5-18(26)14-22(21)29-25;1-30(2)36(34,35)31-15-13-18(14-16-31)23-20(12-9-17-7-10-19(26)11-8-17)24(33)32(29-23)25-27-21-5-3-4-6-22(21)28-25/h4-5,7-9,11,16,18,33H,6,10,12-15H2,1-3H3,(H,31,32);2-3,5-7,9,14,17,30H,4,8,10-13H2,1H3,(H,28,29);3-8,10-11,18,29H,9,12-16H2,1-2H3,(H,27,28)
• InChIKey: LRASMOCGZPQDLT-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 289.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.61
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167623912) is 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.CN(C)S(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.

What is the InChIKey of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is LRASMOCGZPQDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O3.C25H25ClFN5O2.C25H29FN6O3S/c1-28(2,3)38-27(37)34-14-12-18(13-15-34)24-21(10-6-17-4-8-20(30)9-5-17)25(36)35(33-24)26-31-22-11-7-19(29)16-23(22)32-26;1-15(33)31-12-10-17(11-13-31)23-20(8-4-16-2-6-19(27)7-3-16)24(34)32(30-23)25-28-21-9-5-18(26)14-22(21)29-25;1-30(2)36(34,35)31-15-13-18(14-16-31)23-20(12-9-17-7-10-19(26)11-8-17)24(33)32(29-23)25-27-21-5-3-4-6-22(21)28-25/h4-5,7-9,11,16,18,33H,6,10,12-15H2,1-3H3,(H,31,32);2-3,5-7,9,14,17,30H,4,8,10-13H2,1H3,(H,28,29);3-8,10-11,18,29H,9,12-16H2,1-2H3,(H,27,28).

What are the key properties of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1534.61 g/mol, XLogP of 13.03, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167623912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).