2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C83H83F3N16O9S2 — CID 167673308

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167673308) has the molecular formula C83H83F3N16O9S2 and a molecular weight of 1569.81 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 167673308
• Molecular Formula: C83H83F3N16O9S2
• Molecular Weight: 1569.81 g/mol
• Exact Mass: 1568.59
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C(OCc1ccccc1)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1.O=c1c(CCc2ccc(F)cc2)c(C2CCN(S(=O)(=O)c3cccnc3)CC2)[nH]n1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C31H30FN5O3.C28H27FN6O3S.C24H26FN5O3S/c32-24-15-12-21(13-16-24)14-17-25-28(35-37(29(25)38)30-33-26-10-4-5-11-27(26)34-30)23-9-6-18-36(19-23)31(39)40-20-22-7-2-1-3-8-22;29-21-10-7-19(8-11-21)9-12-23-26(33-35(27(23)36)28-31-24-5-1-2-6-25(24)32-28)20-13-16-34(17-14-20)39(37,38)22-4-3-15-30-18-22;1-34(32,33)29-14-12-17(13-15-29)22-19(11-8-16-6-9-18(25)10-7-16)23(31)30(28-22)24-26-20-4-2-3-5-21(20)27-24/h1-5,7-8,10-13,15-16,23,35H,6,9,14,17-20H2,(H,33,34);1-8,10-11,15,18,20,33H,9,12-14,16-17H2,(H,31,32);2-7,9-10,17,28H,8,11-15H2,1H3,(H,26,27)
• InChIKey: NOPQDGHXQVNQRY-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 316.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.81
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167673308) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=C(OCc1ccccc1)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1.O=c1c(CCc2ccc(F)cc2)c(C2CCN(S(=O)(=O)c3cccnc3)CC2)[nH]n1-c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is NOPQDGHXQVNQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3.C28H27FN6O3S.C24H26FN5O3S/c32-24-15-12-21(13-16-24)14-17-25-28(35-37(29(25)38)30-33-26-10-4-5-11-27(26)34-30)23-9-6-18-36(19-23)31(39)40-20-22-7-2-1-3-8-22;29-21-10-7-19(8-11-21)9-12-23-26(33-35(27(23)36)28-31-24-5-1-2-6-25(24)32-28)20-13-16-34(17-14-20)39(37,38)22-4-3-15-30-18-22;1-34(32,33)29-14-12-17(13-15-29)22-19(11-8-16-6-9-18(25)10-7-16)23(31)30(28-22)24-26-20-4-2-3-5-21(20)27-24/h1-5,7-8,10-13,15-16,23,35H,6,9,14,17-20H2,(H,33,34);1-8,10-11,15,18,20,33H,9,12-14,16-17H2,(H,31,32);2-7,9-10,17,28H,8,11-15H2,1H3,(H,26,27).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1569.81 g/mol, XLogP of 12.52, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167673308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).