4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

C97H84BrF12N23O7 — CID 167708940

About 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 167708940) has the molecular formula C97H84BrF12N23O7 and a molecular weight of 1991.77 g/mol. Its IUPAC name is 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 167708940
• Molecular Formula: C97H84BrF12N23O7
• Molecular Weight: 1991.77 g/mol
• Exact Mass: 1989.59
• IUPAC Name: 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.COC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=c1c(CCc2ccc(Br)cc2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccccn2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H25F3N6O3.C25H25F3N6O2.C24H17BrF3N5O.C23H17F3N6O/c1-37-24(36)33-12-10-15(11-13-33)6-8-17-21(20-9-7-16(14-29-20)25(26,27)28)32-34(22(17)35)23-30-18-4-2-3-5-19(18)31-23;1-15(35)33-12-10-16(11-13-33)6-8-18-22(21-9-7-17(14-29-21)25(26,27)28)32-34(23(18)36)24-30-19-4-2-3-5-20(19)31-24;25-16-9-5-14(6-10-16)7-11-17-21(20-12-8-15(13-29-20)24(26,27)28)32-33(22(17)34)23-30-18-3-1-2-4-19(18)31-23;24-23(25,26)14-8-11-19(28-13-14)20-16(10-9-15-5-3-4-12-27-15)21(33)32(31-20)22-29-17-6-1-2-7-18(17)30-22/h2-5,7,9,14-15,32H,6,8,10-13H2,1H3,(H,30,31);2-5,7,9,14,16,32H,6,8,10-13H2,1H3,(H,30,31);1-6,8-10,12-13,32H,7,11H2,(H,30,31);1-8,11-13,31H,9-10H2,(H,29,30)
• InChIKey: ZYLWTXHLSOUYGE-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 380.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.77
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 167708940) is 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.COC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=c1c(CCc2ccc(Br)cc2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccccn2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ccccc2[nH]1.

What is the InChIKey of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is ZYLWTXHLSOUYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3.C25H25F3N6O2.C24H17BrF3N5O.C23H17F3N6O/c1-37-24(36)33-12-10-15(11-13-33)6-8-17-21(20-9-7-16(14-29-20)25(26,27)28)32-34(22(17)35)23-30-18-4-2-3-5-19(18)31-23;1-15(35)33-12-10-16(11-13-33)6-8-18-22(21-9-7-17(14-29-21)25(26,27)28)32-34(23(18)36)24-30-19-4-2-3-5-20(19)31-24;25-16-9-5-14(6-10-16)7-11-17-21(20-12-8-15(13-29-20)24(26,27)28)32-33(22(17)34)23-30-18-3-1-2-4-19(18)31-23;24-23(25,26)14-8-11-19(28-13-14)20-16(10-9-15-5-3-4-12-27-15)21(33)32(31-20)22-29-17-6-1-2-7-18(17)30-22/h2-5,7,9,14-15,32H,6,8,10-13H2,1H3,(H,30,31);2-5,7,9,14,16,32H,6,8,10-13H2,1H3,(H,30,31);1-6,8-10,12-13,32H,7,11H2,(H,30,31);1-8,11-13,31H,9-10H2,(H,29,30).

What are the key properties of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 1991.77 g/mol, XLogP of 18.82, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-bromophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-2-ylethyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;methyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167708940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).