methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

C32H25F6N3O4 — CID 44524942

IUPACmethyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H24F3N3O2.C2HF3O2/c1-38-29(37)24-7-2-4-20(14-24)18-34-17-19-8-10-21(11-9-19)22-5-3-6-23(15-22)28-35-26-13-12-25(30(31,32)33)16-27(26)36-28;3-2(4,5)1(6)7/h2-16,34H,17-18H2,1H3,(H,35,36);(H,6,7)
InChIKeyUEDQYSKQERRURP-UHFFFAOYSA-N
MW629.56 g/mol
LogP7.63
Rot. Bonds7

About methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44524942) has the molecular formula C32H25F6N3O4 and a molecular weight of 629.56 g/mol. Its IUPAC name is methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44524942
Molecular FormulaC32H25F6N3O4
Molecular Weight629.56 g/mol
Exact Mass629.17
IUPAC Namemethyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H24F3N3O2.C2HF3O2/c1-38-29(37)24-7-2-4-20(14-24)18-34-17-19-8-10-21(11-9-19)22-5-3-6-23(15-22)28-35-26-13-12-25(30(31,32)33)16-27(26)36-28;3-2(4,5)1(6)7/h2-16,34H,17-18H2,1H3,(H,35,36);(H,6,7)
InChIKeyUEDQYSKQERRURP-UHFFFAOYSA-N
XLogP7.63
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 44524942) is methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is UEDQYSKQERRURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O2.C2HF3O2/c1-38-29(37)24-7-2-4-20(14-24)18-34-17-19-8-10-21(11-9-19)22-5-3-6-23(15-22)28-35-26-13-12-25(30(31,32)33)16-27(26)36-28;3-2(4,5)1(6)7/h2-16,34H,17-18H2,1H3,(H,35,36);(H,6,7).
What are the key properties of methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 629.56 g/mol, XLogP of 7.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).