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

C23H17ClF6N4O4 — CID 117074716

IUPAC(4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(c1ccc(Cl)cc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15ClN4.2C2HF3O2/c20-15-4-1-13(2-5-15)18(21)19-23-16-6-3-14(11-17(16)24-19)12-7-9-22-10-8-12;2*3-2(4,5)1(6)7/h1-11,18H,21H2,(H,23,24);2*(H,6,7)
InChIKeyAAUBLNAKSSFQRU-UHFFFAOYSA-N
MW562.85 g/mol
LogP5.59
Rot. Bonds3

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

(4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074716) has the molecular formula C23H17ClF6N4O4 and a molecular weight of 562.85 g/mol. Its IUPAC name is (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074716
Molecular FormulaC23H17ClF6N4O4
Molecular Weight562.85 g/mol
Exact Mass562.08
IUPAC Name(4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(c1ccc(Cl)cc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15ClN4.2C2HF3O2/c20-15-4-1-13(2-5-15)18(21)19-23-16-6-3-14(11-17(16)24-19)12-7-9-22-10-8-12;2*3-2(4,5)1(6)7/h1-11,18H,21H2,(H,23,24);2*(H,6,7)
InChIKeyAAUBLNAKSSFQRU-UHFFFAOYSA-N
XLogP5.59
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164627529
2-[4-(3-Chloropyridin-2-yl)piperazin-1-yl]-6-trifluoromethyl-1H-benzoimidazole
CID 11710679
N-(1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-phenylethyl)-1H-benzo[d]imidazol-2-amine
CID 16743759
2-[(E)-2-cyclohexylethenyl]-6-[3-(trifluoromethyl)pyridin-2-yl]-1H-benzimidazole
CID 49805229
5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyridin-2-amine
CID 71730753
(R)-6-tert-butyl-2-(4-(3-chloropyridin-2-yl)-2-methylpiperazin-1-yl)-1H-benzo[d]imidazole
CID 11176566
(R)-N-(5-chloro-6-(4-(4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3-methylpiperazin-1-yl)pyridin-3-yl)-2-hydroxyacetamide
CID 11548615
5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine
CID 11634799
6-tert-Butyl-2-[(S)-4-(3-chloro-pyridin-2-yl)-2-methyl-piperazin-1-yl]-1H-benzoimidazole
CID 44391210
2-[(2R)-4-(3-chloro-5-ethenyl-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
CID 44412289
2-(4-fluorophenyl)-6-(3-(trifluoromethyl)pyridin-2-yl)-1H-benzo[d]imidazole
CID 44412368

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074716) is (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is NC(c1ccc(Cl)cc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AAUBLNAKSSFQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4.2C2HF3O2/c20-15-4-1-13(2-5-15)18(21)19-23-16-6-3-14(11-17(16)24-19)12-7-9-22-10-8-12;2*3-2(4,5)1(6)7/h1-11,18H,21H2,(H,23,24);2*(H,6,7).
What are the key properties of (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
(4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.85 g/mol, XLogP of 5.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).