4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C32H34F7N5O6 — CID 87585158

IUPAC4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2nc3ccc(CC)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C28H32FN5O2.2C2HF3O2/c1-5-18-7-12-22-23(13-18)33-26(32-22)16-34(20-10-8-19(9-11-20)28(30)31)24-14-21(35-6-2)15-25(27(24)29)36-17(3)4;2*3-2(4,5)1(6)7/h7-15,17H,5-6,16H2,1-4H3,(H3,30,31)(H,32,33);2*(H,6,7)
InChIKeyXMZFEKHOMKGWBN-UHFFFAOYSA-N
MW717.64 g/mol
LogP7.34
Rot. Bonds10

About 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585158) has the molecular formula C32H34F7N5O6 and a molecular weight of 717.64 g/mol. Its IUPAC name is 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87585158
Molecular FormulaC32H34F7N5O6
Molecular Weight717.64 g/mol
Exact Mass717.24
IUPAC Name4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2nc3ccc(CC)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C28H32FN5O2.2C2HF3O2/c1-5-18-7-12-22-23(13-18)33-26(32-22)16-34(20-10-8-19(9-11-20)28(30)31)24-14-21(35-6-2)15-25(27(24)29)36-17(3)4;2*3-2(4,5)1(6)7/h7-15,17H,5-6,16H2,1-4H3,(H3,30,31)(H,32,33);2*(H,6,7)
InChIKeyXMZFEKHOMKGWBN-UHFFFAOYSA-N
XLogP7.34
TPSA174.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.64
LogP ≤ 57.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87585158) is 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2nc3ccc(CC)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.
What is the InChIKey of 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XMZFEKHOMKGWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2.2C2HF3O2/c1-5-18-7-12-22-23(13-18)33-26(32-22)16-34(20-10-8-19(9-11-20)28(30)31)24-14-21(35-6-2)15-25(27(24)29)36-17(3)4;2*3-2(4,5)1(6)7/h7-15,17H,5-6,16H2,1-4H3,(H3,30,31)(H,32,33);2*(H,6,7).
What are the key properties of 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 717.64 g/mol, XLogP of 7.34, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).