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

C27H27F4N5O3 — CID 146569453

IUPAC2-(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
SMILESCC(O)(C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/C27H27F4N5O3/c1-26(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/h2-5,7-10,16,34,39H,6,11-15H2,1H3,(H,32,33)
InChIKeyFIZRPXBYOPEILO-UHFFFAOYSA-N
MW545.54 g/mol
LogP4.33
Rot. Bonds6

About 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

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 (PubChem CID 146569453) has the molecular formula C27H27F4N5O3 and a molecular weight of 545.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID146569453
Molecular FormulaC27H27F4N5O3
Molecular Weight545.54 g/mol
Exact Mass545.21
IUPAC Name2-(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
SMILESCC(O)(C(=O)N1CCC(CCc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/C27H27F4N5O3/c1-26(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/h2-5,7-10,16,34,39H,6,11-15H2,1H3,(H,32,33)
InChIKeyFIZRPXBYOPEILO-UHFFFAOYSA-N
XLogP4.33
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one?
The InChIKey is FIZRPXBYOPEILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O3/c1-26(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/h2-5,7-10,16,34,39H,6,11-15H2,1H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 545.54 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146569453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).