dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate

C45H46F3N5O6 — CID 167059097

IUPACdimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OC2CC(N(CC3CCN(c4ccc(Cn5c(=O)n(-c6ccc(C#N)c(C(F)(F)F)c6)c6ccccc65)cc4)CC3)C(C)C)C2)cc1C(=O)OC
InChIInChI=1S/C45H46F3N5O6/c1-28(2)51(34-21-36(22-34)59-35-15-16-37(42(54)57-3)38(24-35)43(55)58-4)26-30-17-19-50(20-18-30)32-12-9-29(10-13-32)27-52-40-7-5-6-8-41(40)53(44(52)56)33-14-11-31(25-49)39(23-33)45(46,47)48/h5-16,23-24,28,30,34,36H,17-22,26-27H2,1-4H3
InChIKeyLTLLUQYJILSTML-UHFFFAOYSA-N
MW809.89 g/mol
LogP7.84
Rot. Bonds12

About dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate

dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate (PubChem CID 167059097) has the molecular formula C45H46F3N5O6 and a molecular weight of 809.89 g/mol. Its IUPAC name is dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
PubChem CID167059097
Molecular FormulaC45H46F3N5O6
Molecular Weight809.89 g/mol
Exact Mass809.34
IUPAC Namedimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OC2CC(N(CC3CCN(c4ccc(Cn5c(=O)n(-c6ccc(C#N)c(C(F)(F)F)c6)c6ccccc65)cc4)CC3)C(C)C)C2)cc1C(=O)OC
InChIInChI=1S/C45H46F3N5O6/c1-28(2)51(34-21-36(22-34)59-35-15-16-37(42(54)57-3)38(24-35)43(55)58-4)26-30-17-19-50(20-18-30)32-12-9-29(10-13-32)27-52-40-7-5-6-8-41(40)53(44(52)56)33-14-11-31(25-49)39(23-33)45(46,47)48/h5-16,23-24,28,30,34,36H,17-22,26-27H2,1-4H3
InChIKeyLTLLUQYJILSTML-UHFFFAOYSA-N
XLogP7.84
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.89
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate (CID 167059097) is dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate is COC(=O)c1ccc(OC2CC(N(CC3CCN(c4ccc(Cn5c(=O)n(-c6ccc(C#N)c(C(F)(F)F)c6)c6ccccc65)cc4)CC3)C(C)C)C2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The InChIKey is LTLLUQYJILSTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F3N5O6/c1-28(2)51(34-21-36(22-34)59-35-15-16-37(42(54)57-3)38(24-35)43(55)58-4)26-30-17-19-50(20-18-30)32-12-9-29(10-13-32)27-52-40-7-5-6-8-41(40)53(44(52)56)33-14-11-31(25-49)39(23-33)45(46,47)48/h5-16,23-24,28,30,34,36H,17-22,26-27H2,1-4H3.
What are the key properties of dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate has a molecular weight of 809.89 g/mol, XLogP of 7.84, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 167059097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).