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

C31H30FN5O3 — CID 155925079

IUPACbenzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C31H30FN5O3/c32-24-13-10-21(11-14-24)12-15-25-28(35-37(29(25)38)30-33-26-8-4-5-9-27(26)34-30)23-16-18-36(19-17-23)31(39)40-20-22-6-2-1-3-7-22/h1-11,13-14,23,35H,12,15-20H2,(H,33,34)
InChIKeyGJEHWSLADXBPFI-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.48
Rot. Bonds7

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

benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 155925079) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID155925079
Molecular FormulaC31H30FN5O3
Molecular Weight539.61 g/mol
Exact Mass539.23
IUPAC Namebenzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C31H30FN5O3/c32-24-13-10-21(11-14-24)12-15-25-28(35-37(29(25)38)30-33-26-8-4-5-9-27(26)34-30)23-16-18-36(19-17-23)31(39)40-20-22-6-2-1-3-7-22/h1-11,13-14,23,35H,12,15-20H2,(H,33,34)
InChIKeyGJEHWSLADXBPFI-UHFFFAOYSA-N
XLogP5.48
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.48
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]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]piperidine-1-carboxylate (CID 155925079) is benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]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]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]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2[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]piperidine-1-carboxylate?
The InChIKey is GJEHWSLADXBPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3/c32-24-13-10-21(11-14-24)12-15-25-28(35-37(29(25)38)30-33-26-8-4-5-9-27(26)34-30)23-16-18-36(19-17-23)31(39)40-20-22-6-2-1-3-7-22/h1-11,13-14,23,35H,12,15-20H2,(H,33,34).
What are the key properties of benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 5.48, 7 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]piperidine-1-carboxylate is sourced from PubChem (CID 155925079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).