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

C31H32F7N5O6 — CID 87585275

IUPAC4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-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(Cc2nc3c(C)cccc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C27H30FN5O2.2C2HF3O2/c1-5-34-20-13-22(25(28)23(14-20)35-16(2)3)33(19-11-9-18(10-12-19)27(29)30)15-24-31-21-8-6-7-17(4)26(21)32-24;2*3-2(4,5)1(6)7/h6-14,16H,5,15H2,1-4H3,(H3,29,30)(H,31,32);2*(H,6,7)
InChIKeyYYFQVMGQEBMUAZ-UHFFFAOYSA-N
MW703.61 g/mol
LogP7.09
Rot. Bonds9

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

4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585275) has the molecular formula C31H32F7N5O6 and a molecular weight of 703.61 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87585275
Molecular FormulaC31H32F7N5O6
Molecular Weight703.61 g/mol
Exact Mass703.22
IUPAC Name4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-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(Cc2nc3c(C)cccc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C27H30FN5O2.2C2HF3O2/c1-5-34-20-13-22(25(28)23(14-20)35-16(2)3)33(19-11-9-18(10-12-19)27(29)30)15-24-31-21-8-6-7-17(4)26(21)32-24;2*3-2(4,5)1(6)7/h6-14,16H,5,15H2,1-4H3,(H3,29,30)(H,31,32);2*(H,6,7)
InChIKeyYYFQVMGQEBMUAZ-UHFFFAOYSA-N
XLogP7.09
TPSA174.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.61
LogP ≤ 57.09
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-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87585275) is 4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-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(Cc2nc3c(C)cccc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.
What is the InChIKey of 4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YYFQVMGQEBMUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2.2C2HF3O2/c1-5-34-20-13-22(25(28)23(14-20)35-16(2)3)33(19-11-9-18(10-12-19)27(29)30)15-24-31-21-8-6-7-17(4)26(21)32-24;2*3-2(4,5)1(6)7/h6-14,16H,5,15H2,1-4H3,(H3,29,30)(H,31,32);2*(H,6,7).
What are the key properties of 4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 703.61 g/mol, XLogP of 7.09, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-2-fluoro-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).