tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C37H41ClFN5O4 — CID 151422782

IUPACtert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(CN3CCC(n4c(=O)n(CCc5ccc(Cl)cc5F)c5ccccc54)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C37H41ClFN5O4/c1-37(2,3)48-35(45)25-9-11-30-33(20-25)43(22-28-15-19-47-28)34(40-30)23-41-16-13-27(14-17-41)44-32-7-5-4-6-31(32)42(36(44)46)18-12-24-8-10-26(38)21-29(24)39/h4-11,20-21,27-28H,12-19,22-23H2,1-3H3/t28-/m0/s1
InChIKeyPAWXYQKGZFYEPE-NDEPHWFRSA-N
MW674.22 g/mol
LogP6.77
Rot. Bonds9

About tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 151422782) has the molecular formula C37H41ClFN5O4 and a molecular weight of 674.22 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID151422782
Molecular FormulaC37H41ClFN5O4
Molecular Weight674.22 g/mol
Exact Mass673.28
IUPAC Nametert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(CN3CCC(n4c(=O)n(CCc5ccc(Cl)cc5F)c5ccccc54)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C37H41ClFN5O4/c1-37(2,3)48-35(45)25-9-11-30-33(20-25)43(22-28-15-19-47-28)34(40-30)23-41-16-13-27(14-17-41)44-32-7-5-4-6-31(32)42(36(44)46)18-12-24-8-10-26(38)21-29(24)39/h4-11,20-21,27-28H,12-19,22-23H2,1-3H3/t28-/m0/s1
InChIKeyPAWXYQKGZFYEPE-NDEPHWFRSA-N
XLogP6.77
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.22
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 151422782) is tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(n4c(=O)n(CCc5ccc(Cl)cc5F)c5ccccc54)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is PAWXYQKGZFYEPE-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H41ClFN5O4/c1-37(2,3)48-35(45)25-9-11-30-33(20-25)43(22-28-15-19-47-28)34(40-30)23-41-16-13-27(14-17-41)44-32-7-5-4-6-31(32)42(36(44)46)18-12-24-8-10-26(38)21-29(24)39/h4-11,20-21,27-28H,12-19,22-23H2,1-3H3/t28-/m0/s1.
What are the key properties of tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 674.22 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 151422782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).