4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one

C75H82F5N15O8 — CID 167612511

IUPAC4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.C[C@](O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/C26H28FN5O3.C25H26FN5O2.C24H28F3N5O3/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25;1-16(32)30-14-12-17(13-15-30)6-11-20-23(18-7-9-19(26)10-8-18)29-31(24(20)33)25-27-21-4-2-3-5-22(21)28-25;1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29);2-5,7-10,17,29H,6,11-15H2,1H3,(H,27,28);2-5,14-15,30,35H,6-13H2,1H3,(H,28,29)/t;;23-/m..0/s1
InChIKeyVBMFKJLRPFAMOW-AOPBYVTLSA-N
MW1416.57 g/mol
LogP10.84
Rot. Bonds16

About 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one

4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one (PubChem CID 167612511) has the molecular formula C75H82F5N15O8 and a molecular weight of 1416.57 g/mol. Its IUPAC name is 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
PubChem CID167612511
Molecular FormulaC75H82F5N15O8
Molecular Weight1416.57 g/mol
Exact Mass1415.64
IUPAC Name4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.C[C@](O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/C26H28FN5O3.C25H26FN5O2.C24H28F3N5O3/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25;1-16(32)30-14-12-17(13-15-30)6-11-20-23(18-7-9-19(26)10-8-18)29-31(24(20)33)25-27-21-4-2-3-5-22(21)28-25;1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29);2-5,7-10,17,29H,6,11-15H2,1H3,(H,27,28);2-5,14-15,30,35H,6-13H2,1H3,(H,28,29)/t;;23-/m..0/s1
InChIKeyVBMFKJLRPFAMOW-AOPBYVTLSA-N
XLogP10.84
TPSA300.80 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001416.57
LogP ≤ 510.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one (CID 167612511) is 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one is CC(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.C[C@](O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F.
What is the InChIKey of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The InChIKey is VBMFKJLRPFAMOW-AOPBYVTLSA-N. The full InChI is InChI=1S/C26H28FN5O3.C25H26FN5O2.C24H28F3N5O3/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25;1-16(32)30-14-12-17(13-15-30)6-11-20-23(18-7-9-19(26)10-8-18)29-31(24(20)33)25-27-21-4-2-3-5-22(21)28-25;1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29);2-5,7-10,17,29H,6,11-15H2,1H3,(H,27,28);2-5,14-15,30,35H,6-13H2,1H3,(H,28,29)/t;;23-/m..0/s1.
What are the key properties of 4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one has a molecular weight of 1416.57 g/mol, XLogP of 10.84, 16 rotatable bonds, 8 hydrogen bond donors, and 14 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-(4-fluorophenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167612511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).