4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C82H89ClF5N15O7 — CID 167548988

About 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167548988) has the molecular formula C82H89ClF5N15O7 and a molecular weight of 1527.15 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 167548988
• Molecular Formula: C82H89ClF5N15O7
• Molecular Weight: 1527.15 g/mol
• Exact Mass: 1525.67
• IUPAC Name: 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCN(CC3CCOCC3)CC2)[nH]n1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C29H34FN5O2.C28H31ClFN5O3.C25H24F3N5O2/c30-23-8-5-20(6-9-23)7-10-24-27(22-11-15-34(16-12-22)19-21-13-17-37-18-14-21)33-35(28(24)36)29-31-25-3-1-2-4-26(25)32-29;1-28(2,3)38-27(37)34-15-13-18(14-16-34)23-20(12-9-17-7-10-19(30)11-8-17)25(36)35(33-23)26-31-22-6-4-5-21(29)24(22)32-26;1-15(34)32-12-10-16(11-13-32)14-19-22(17-6-8-18(9-7-17)25(26,27)28)31-33(23(19)35)24-29-20-4-2-3-5-21(20)30-24/h1-6,8-9,21-22,33H,7,10-19H2,(H,31,32);4-8,10-11,18,33H,9,12-16H2,1-3H3,(H,31,32);2-9,16,31H,10-14H2,1H3,(H,29,30)
• InChIKey: QYPSWHYGNGVQAE-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 261.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1527.15
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167548988) is 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-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 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(=O)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCN(CC3CCOCC3)CC2)[nH]n1-c1nc2ccccc2[nH]1.

What is the InChIKey of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is QYPSWHYGNGVQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2.C28H31ClFN5O3.C25H24F3N5O2/c30-23-8-5-20(6-9-23)7-10-24-27(22-11-15-34(16-12-22)19-21-13-17-37-18-14-21)33-35(28(24)36)29-31-25-3-1-2-4-26(25)32-29;1-28(2,3)38-27(37)34-15-13-18(14-16-34)23-20(12-9-17-7-10-19(30)11-8-17)25(36)35(33-23)26-31-22-6-4-5-21(29)24(22)32-26;1-15(34)32-12-10-16(11-13-32)14-19-22(17-6-8-18(9-7-17)25(26,27)28)31-33(23(19)35)24-29-20-4-2-3-5-21(20)30-24/h1-6,8-9,21-22,33H,7,10-19H2,(H,31,32);4-8,10-11,18,33H,9,12-16H2,1-3H3,(H,31,32);2-9,16,31H,10-14H2,1H3,(H,29,30).

What are the key properties of 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1527.15 g/mol, XLogP of 14.84, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-acetylpiperidin-4-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167548988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).