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

C24H19ClF6N4O4 — CID 117074611

IUPAC(1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17ClN4.2C2HF3O2/c21-16-4-1-13(2-5-16)11-17(22)20-24-18-6-3-15(12-19(18)25-20)14-7-9-23-10-8-14;2*3-2(4,5)1(6)7/h1-10,12,17H,11,22H2,(H,24,25);2*(H,6,7)/t17-;;/m0../s1
InChIKeyMJKIULQIEKEBKB-RMRYJAPISA-N
MW576.88 g/mol
LogP5.79
Rot. Bonds4

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

(1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074611) has the molecular formula C24H19ClF6N4O4 and a molecular weight of 576.88 g/mol. Its IUPAC name is (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074611
Molecular FormulaC24H19ClF6N4O4
Molecular Weight576.88 g/mol
Exact Mass576.10
IUPAC Name(1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17ClN4.2C2HF3O2/c21-16-4-1-13(2-5-16)11-17(22)20-24-18-6-3-15(12-19(18)25-20)14-7-9-23-10-8-14;2*3-2(4,5)1(6)7/h1-10,12,17H,11,22H2,(H,24,25);2*(H,6,7)/t17-;;/m0../s1
InChIKeyMJKIULQIEKEBKB-RMRYJAPISA-N
XLogP5.79
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.88
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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 (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074611) is (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is N[C@@H](Cc1ccc(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 (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MJKIULQIEKEBKB-RMRYJAPISA-N. The full InChI is InChI=1S/C20H17ClN4.2C2HF3O2/c21-16-4-1-13(2-5-16)11-17(22)20-24-18-6-3-15(12-19(18)25-20)14-7-9-23-10-8-14;2*3-2(4,5)1(6)7/h1-10,12,17H,11,22H2,(H,24,25);2*(H,6,7)/t17-;;/m0../s1.
What are the key properties of (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
(1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.88 g/mol, XLogP of 5.79, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).