N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid

C29H25F3N4O2 — CID 44524206

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(CCNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1
InChIInChI=1S/C27H24N4.C2HF3O2/c1-2-9-26-25(8-1)30-27(31-26)24-7-3-6-23(17-24)22-12-10-21(11-13-22)19-29-16-14-20-5-4-15-28-18-20;3-2(4,5)1(6)7/h1-13,15,17-18,29H,14,16,19H2,(H,30,31);(H,6,7)
InChIKeyJCLRVBSZYZWGCB-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.26
Rot. Bonds7

About N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524206) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid
PubChem CID44524206
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(CCNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1
InChIInChI=1S/C27H24N4.C2HF3O2/c1-2-9-26-25(8-1)30-27(31-26)24-7-3-6-23(17-24)22-12-10-21(11-13-22)19-29-16-14-20-5-4-15-28-18-20;3-2(4,5)1(6)7/h1-13,15,17-18,29H,14,16,19H2,(H,30,31);(H,6,7)
InChIKeyJCLRVBSZYZWGCB-UHFFFAOYSA-N
XLogP6.26
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid (CID 44524206) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cncc(CCNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JCLRVBSZYZWGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4.C2HF3O2/c1-2-9-26-25(8-1)30-27(31-26)24-7-3-6-23(17-24)22-12-10-21(11-13-22)19-29-16-14-20-5-4-15-28-18-20;3-2(4,5)1(6)7/h1-13,15,17-18,29H,14,16,19H2,(H,30,31);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 518.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).