tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate

C36H51F3N4O4 — CID 176893476

IUPACtert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate
SMILESCc1cc(-c2ccc3nc(C4CCN(CCCCCCCCCC(=O)OC(C)(C)C)CC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIInChI=1S/C36H51F3N4O4/c1-26-23-29(25-41(5)34(26)45)28-14-15-30-31(24-28)43(21-22-46-36(37,38)39)33(40-30)27-16-19-42(20-17-27)18-12-10-8-6-7-9-11-13-32(44)47-35(2,3)4/h14-15,23-25,27H,6-13,16-22H2,1-5H3
InChIKeyVMWQOUCLAMKBAP-UHFFFAOYSA-N
MW660.82 g/mol
LogP7.89
Rot. Bonds15

About tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate

tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate (PubChem CID 176893476) has the molecular formula C36H51F3N4O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate.

Molecular Properties

Compound Nametert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate
PubChem CID176893476
Molecular FormulaC36H51F3N4O4
Molecular Weight660.82 g/mol
Exact Mass660.39
IUPAC Nametert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate
SMILESCc1cc(-c2ccc3nc(C4CCN(CCCCCCCCCC(=O)OC(C)(C)C)CC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIInChI=1S/C36H51F3N4O4/c1-26-23-29(25-41(5)34(26)45)28-14-15-30-31(24-28)43(21-22-46-36(37,38)39)33(40-30)27-16-19-42(20-17-27)18-12-10-8-6-7-9-11-13-32(44)47-35(2,3)4/h14-15,23-25,27H,6-13,16-22H2,1-5H3
InChIKeyVMWQOUCLAMKBAP-UHFFFAOYSA-N
XLogP7.89
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 126582741
1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 126582821
6-bromo-2-(oxan-4-yl)-1-[2-(trifluoromethoxy)ethyl]benzimidazole;1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 159329509
tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate
CID 176893483
6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
CID 158713016
4-[[7-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176893475
5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 154976939
4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176895110
5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol
CID 166736356
5-[2-cyclohexyl-3-(2-methoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 157220948
5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
CID 158770711
5-[3-(2-ethoxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate?
The IUPAC name of tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate (CID 176893476) is tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate.
What is the SMILES notation for tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate?
The canonical SMILES for tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate is Cc1cc(-c2ccc3nc(C4CCN(CCCCCCCCCC(=O)OC(C)(C)C)CC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.
What is the InChIKey of tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate?
The InChIKey is VMWQOUCLAMKBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51F3N4O4/c1-26-23-29(25-41(5)34(26)45)28-14-15-30-31(24-28)43(21-22-46-36(37,38)39)33(40-30)27-16-19-42(20-17-27)18-12-10-8-6-7-9-11-13-32(44)47-35(2,3)4/h14-15,23-25,27H,6-13,16-22H2,1-5H3.
What are the key properties of tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate?
tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate has a molecular weight of 660.82 g/mol, XLogP of 7.89, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate is sourced from PubChem (CID 176893476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).