ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate

C30H23F3N4O3 — CID 44525439

IUPACethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1
InChIInChI=1S/C30H23F3N4O3/c1-2-40-28(38)21-9-14-24(15-10-21)35-29(39)34-23-12-7-19(8-13-23)18-3-5-20(6-4-18)27-36-25-16-11-22(30(31,32)33)17-26(25)37-27/h3-17H,2H2,1H3,(H,36,37)(H2,34,35,39)
InChIKeyNPJOOKVASWBVIJ-UHFFFAOYSA-N
MW544.53 g/mol
LogP7.74
Rot. Bonds6

About ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate

ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate (PubChem CID 44525439) has the molecular formula C30H23F3N4O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
PubChem CID44525439
Molecular FormulaC30H23F3N4O3
Molecular Weight544.53 g/mol
Exact Mass544.17
IUPAC Nameethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1
InChIInChI=1S/C30H23F3N4O3/c1-2-40-28(38)21-9-14-24(15-10-21)35-29(39)34-23-12-7-19(8-13-23)18-3-5-20(6-4-18)27-36-25-16-11-22(30(31,32)33)17-26(25)37-27/h3-17H,2H2,1H3,(H,36,37)(H2,34,35,39)
InChIKeyNPJOOKVASWBVIJ-UHFFFAOYSA-N
XLogP7.74
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate (CID 44525439) is ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate?
The InChIKey is NPJOOKVASWBVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O3/c1-2-40-28(38)21-9-14-24(15-10-21)35-29(39)34-23-12-7-19(8-13-23)18-3-5-20(6-4-18)27-36-25-16-11-22(30(31,32)33)17-26(25)37-27/h3-17H,2H2,1H3,(H,36,37)(H2,34,35,39).
What are the key properties of ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate has a molecular weight of 544.53 g/mol, XLogP of 7.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44525439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).