tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C28H30F3N5O3 — CID 146569098

IUPACtert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4cc(F)c(F)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H30F3N5O3/c1-28(2,3)39-27(38)35-12-10-17(11-13-35)24-19(9-6-16-4-7-18(29)8-5-16)25(37)36(34-24)26-32-22-14-20(30)21(31)15-23(22)33-26/h4-5,7-8,14-15,17,34H,6,9-13H2,1-3H3,(H,32,33)
InChIKeyOXITYJLVGMSTNG-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146569098) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID146569098
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Nametert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4cc(F)c(F)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H30F3N5O3/c1-28(2,3)39-27(38)35-12-10-17(11-13-35)24-19(9-6-16-4-7-18(29)8-5-16)25(37)36(34-24)26-32-22-14-20(30)21(31)15-23(22)33-26/h4-5,7-8,14-15,17,34H,6,9-13H2,1-3H3,(H,32,33)
InChIKeyOXITYJLVGMSTNG-UHFFFAOYSA-N
XLogP5.36
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 163201709
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one
CID 166041629
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one
CID 155925324
tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate
CID 123845758
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl carbamate;5,6-difluoro-2-(4-fluoropiperidin-1-yl)-1H-benzimidazole
CID 155710043
tert-butyl 4-(2-amino-7-fluoro-3H-benzimidazol-5-yl)piperidine-1-carboxylate
CID 172553980
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053888
tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
CID 113223911
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146569098) is tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4cc(F)c(F)cc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is OXITYJLVGMSTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-28(2,3)39-27(38)35-12-10-17(11-13-35)24-19(9-6-16-4-7-18(29)8-5-16)25(37)36(34-24)26-32-22-14-20(30)21(31)15-23(22)33-26/h4-5,7-8,14-15,17,34H,6,9-13H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 541.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146569098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).