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

C25H22F6N4O5 — CID 117074664

IUPAC(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C[C@@H](N)c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O.2C2HF3O2/c1-26-17-5-2-14(3-6-17)12-18(22)21-24-19-7-4-16(13-20(19)25-21)15-8-10-23-11-9-15;2*3-2(4,5)1(6)7/h2-11,13,18H,12,22H2,1H3,(H,24,25);2*(H,6,7)/t18-;;/m1../s1
InChIKeyJHGTWQYMVPMTJX-JPKZNVRTSA-N
MW572.46 g/mol
LogP5.14
Rot. Bonds5

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

(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074664) has the molecular formula C25H22F6N4O5 and a molecular weight of 572.46 g/mol. Its IUPAC name is (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074664
Molecular FormulaC25H22F6N4O5
Molecular Weight572.46 g/mol
Exact Mass572.15
IUPAC Name(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(C[C@@H](N)c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O.2C2HF3O2/c1-26-17-5-2-14(3-6-17)12-18(22)21-24-19-7-4-16(13-20(19)25-21)15-8-10-23-11-9-15;2*3-2(4,5)1(6)7/h2-11,13,18H,12,22H2,1H3,(H,24,25);2*(H,6,7)/t18-;;/m1../s1
InChIKeyJHGTWQYMVPMTJX-JPKZNVRTSA-N
XLogP5.14
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074664) is (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is COc1ccc(C[C@@H](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 (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JHGTWQYMVPMTJX-JPKZNVRTSA-N. The full InChI is InChI=1S/C21H20N4O.2C2HF3O2/c1-26-17-5-2-14(3-6-17)12-18(22)21-24-19-7-4-16(13-20(19)25-21)15-8-10-23-11-9-15;2*3-2(4,5)1(6)7/h2-11,13,18H,12,22H2,1H3,(H,24,25);2*(H,6,7)/t18-;;/m1../s1.
What are the key properties of (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
(1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).