(4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

C24H20F6N4O5 — CID 117074710

IUPAC(4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C(N)c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O.2C2HF3O2/c1-25-16-5-2-14(3-6-16)19(21)20-23-17-7-4-15(12-18(17)24-20)13-8-10-22-11-9-13;2*3-2(4,5)1(6)7/h2-12,19H,21H2,1H3,(H,23,24);2*(H,6,7)
InChIKeyPMCYAMHEZJOFHZ-UHFFFAOYSA-N
MW558.44 g/mol
LogP4.95
Rot. Bonds4

About (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

(4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074710) has the molecular formula C24H20F6N4O5 and a molecular weight of 558.44 g/mol. Its IUPAC name is (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074710
Molecular FormulaC24H20F6N4O5
Molecular Weight558.44 g/mol
Exact Mass558.13
IUPAC Name(4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C(N)c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O.2C2HF3O2/c1-25-16-5-2-14(3-6-16)19(21)20-23-17-7-4-15(12-18(17)24-20)13-8-10-22-11-9-13;2*3-2(4,5)1(6)7/h2-12,19H,21H2,1H3,(H,23,24);2*(H,6,7)
InChIKeyPMCYAMHEZJOFHZ-UHFFFAOYSA-N
XLogP4.95
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.44
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074710) is (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is COc1ccc(C(N)c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PMCYAMHEZJOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O.2C2HF3O2/c1-25-16-5-2-14(3-6-16)19(21)20-23-17-7-4-15(12-18(17)24-20)13-8-10-22-11-9-13;2*3-2(4,5)1(6)7/h2-12,19H,21H2,1H3,(H,23,24);2*(H,6,7).
What are the key properties of (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
(4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).