benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate

C32H32FN5O3 — CID 155925828

IUPACbenzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C32H32FN5O3/c33-25-13-10-22(11-14-25)12-15-26-29(36-38(30(26)39)31-34-27-8-4-5-9-28(27)35-31)20-23-16-18-37(19-17-23)32(40)41-21-24-6-2-1-3-7-24/h1-11,13-14,23,36H,12,15-21H2,(H,34,35)
InChIKeyAAEJZLWWWZOQQM-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.56
Rot. Bonds8

About benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 155925828) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
PubChem CID155925828
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Namebenzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C32H32FN5O3/c33-25-13-10-22(11-14-25)12-15-26-29(36-38(30(26)39)31-34-27-8-4-5-9-28(27)35-31)20-23-16-18-37(19-17-23)32(40)41-21-24-6-2-1-3-7-24/h1-11,13-14,23,36H,12,15-21H2,(H,34,35)
InChIKeyAAEJZLWWWZOQQM-UHFFFAOYSA-N
XLogP5.56
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate (CID 155925828) is benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The InChIKey is AAEJZLWWWZOQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3/c33-25-13-10-22(11-14-25)12-15-26-29(36-38(30(26)39)31-34-27-8-4-5-9-28(27)35-31)20-23-16-18-37(19-17-23)32(40)41-21-24-6-2-1-3-7-24/h1-11,13-14,23,36H,12,15-21H2,(H,34,35).
What are the key properties of benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155925828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).