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

C81H84F9N15O9 — CID 167706293

IUPAC2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.C[C@@](O)(C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F.C[C@](O)(C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/2C27H27F4N5O3.C27H30FN5O3/c2*1-26(39,27(29,30)31)24(38)35-14-12-16(13-15-35)6-11-19-22(17-7-9-18(28)10-8-17)34-36(23(19)37)25-32-20-4-2-3-5-21(20)33-25;1-27(2,36)25(35)32-15-13-17(14-16-32)7-12-20-23(18-8-10-19(28)11-9-18)31-33(24(20)34)26-29-21-5-3-4-6-22(21)30-26/h2*2-5,7-10,16,34,39H,6,11-15H2,1H3,(H,32,33);3-6,8-11,17,31,36H,7,12-16H2,1-2H3,(H,29,30)/t2*26-;/m10./s1
InChIKeyLSLBEMRBUUNJJL-BRLFTNGRSA-N
MW1582.64 g/mol
LogP12.46
Rot. Bonds18

About 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-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-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one (PubChem CID 167706293) has the molecular formula C81H84F9N15O9 and a molecular weight of 1582.64 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one
PubChem CID167706293
Molecular FormulaC81H84F9N15O9
Molecular Weight1582.64 g/mol
Exact Mass1581.64
IUPAC Name2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one
SMILESCC(C)(O)C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.C[C@@](O)(C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F.C[C@](O)(C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/2C27H27F4N5O3.C27H30FN5O3/c2*1-26(39,27(29,30)31)24(38)35-14-12-16(13-15-35)6-11-19-22(17-7-9-18(28)10-8-17)34-36(23(19)37)25-32-20-4-2-3-5-21(20)33-25;1-27(2,36)25(35)32-15-13-17(14-16-32)7-12-20-23(18-8-10-19(28)11-9-18)31-33(24(20)34)26-29-21-5-3-4-6-22(21)30-26/h2*2-5,7-10,16,34,39H,6,11-15H2,1H3,(H,32,33);3-6,8-11,17,31,36H,7,12-16H2,1-2H3,(H,29,30)/t2*26-;/m10./s1
InChIKeyLSLBEMRBUUNJJL-BRLFTNGRSA-N
XLogP12.46
TPSA321.03 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001582.64
LogP ≤ 512.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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

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Related Compounds

(2R)-1-[4-[2-[1-(1H-benzimidazol-2-yl)-3-cyclopropyl-5-hydroxy-pyrazol-4-yl]ethyl]-1-piperidyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propan-1-one
CID 146569203
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-one
CID 155924834
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
CID 146485822
2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
CID 146568901
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
CID 146568923
2-(1H-benzimidazol-2-yl)-5-[1-[(2S,3R)-3-[[1-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]-2-hydroxypyrrolidin-3-yl]methyl]-2-hydroxypentanoyl]piperidin-4-yl]-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
CID 146569060
2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
CID 146569197
2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
CID 146569450
2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one
CID 146569451
2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one
CID 146569453
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
CID 153567733
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrazol-3-one
CID 166041568

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one (CID 167706293) is 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one is CC(C)(O)C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.C[C@@](O)(C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F.C[C@](O)(C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The InChIKey is LSLBEMRBUUNJJL-BRLFTNGRSA-N. The full InChI is InChI=1S/2C27H27F4N5O3.C27H30FN5O3/c2*1-26(39,27(29,30)31)24(38)35-14-12-16(13-15-35)6-11-19-22(17-7-9-18(28)10-8-17)34-36(23(19)37)25-32-20-4-2-3-5-21(20)33-25;1-27(2,36)25(35)32-15-13-17(14-16-32)7-12-20-23(18-8-10-19(28)11-9-18)31-33(24(20)34)26-29-21-5-3-4-6-22(21)30-26/h2*2-5,7-10,16,34,39H,6,11-15H2,1H3,(H,32,33);3-6,8-11,17,31,36H,7,12-16H2,1-2H3,(H,29,30)/t2*26-;/m10./s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-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-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one has a molecular weight of 1582.64 g/mol, XLogP of 12.46, 18 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-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-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167706293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).