1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)

C24H20F6N4O5 — CID 87305548

IUPAC1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CNCc2ccc(Oc3ccc4nc[nH]c4c3)cc2)ccn1
InChIInChI=1S/C20H18N4O.2C2HF3O2/c1-3-17(25-18-5-6-19-20(11-18)24-14-23-19)4-2-15(1)12-22-13-16-7-9-21-10-8-16;2*3-2(4,5)1(6)7/h1-11,14,22H,12-13H2,(H,23,24);2*(H,6,7)
InChIKeyDESXKFQHXVRAPL-UHFFFAOYSA-N
MW558.44 g/mol
LogP5.31
Rot. Bonds6

About 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)

1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87305548) has the molecular formula C24H20F6N4O5 and a molecular weight of 558.44 g/mol. Its IUPAC name is 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87305548
Molecular FormulaC24H20F6N4O5
Molecular Weight558.44 g/mol
Exact Mass558.13
IUPAC Name1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CNCc2ccc(Oc3ccc4nc[nH]c4c3)cc2)ccn1
InChIInChI=1S/C20H18N4O.2C2HF3O2/c1-3-17(25-18-5-6-19-20(11-18)24-14-23-19)4-2-15(1)12-22-13-16-7-9-21-10-8-16;2*3-2(4,5)1(6)7/h1-11,14,22H,12-13H2,(H,23,24);2*(H,6,7)
InChIKeyDESXKFQHXVRAPL-UHFFFAOYSA-N
XLogP5.31
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.44
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(3H-benzimidazol-5-yloxy)phenyl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87305518
6-(4-ethylphenoxy)-1H-benzimidazole
CID 143445574
N-[[4-(3H-benzimidazol-5-yloxy)-3-chlorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 87305464
S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine
CID 143445615
4-(3H-benzimidazol-5-yloxy)aniline
CID 18375963
[4-[(3H-benzimidazol-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213218
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
6-[4-(1H-pyrazol-5-yl)phenoxy]-1H-benzimidazole
CID 90031928
(3H-benzimidazol-5-ylmethylamino)methanethiol
CID 115227972

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 87305548) is 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CNCc2ccc(Oc3ccc4nc[nH]c4c3)cc2)ccn1.
What is the InChIKey of 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DESXKFQHXVRAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O.2C2HF3O2/c1-3-17(25-18-5-6-19-20(11-18)24-14-23-19)4-2-15(1)12-22-13-16-7-9-21-10-8-16;2*3-2(4,5)1(6)7/h1-11,14,22H,12-13H2,(H,23,24);2*(H,6,7).
What are the key properties of 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)?
1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87305548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).