N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid

C29H24F4N4O2 — CID 44524779

IUPACN-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc2nc(-c3cccc(-c4cccc(CNCCc5ccncc5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23FN4.C2HF3O2/c28-24-7-8-25-26(17-24)32-27(31-25)23-6-2-5-22(16-23)21-4-1-3-20(15-21)18-30-14-11-19-9-12-29-13-10-19;3-2(4,5)1(6)7/h1-10,12-13,15-17,30H,11,14,18H2,(H,31,32);(H,6,7)
InChIKeyRNBZYDWCSGNJMD-UHFFFAOYSA-N
MW536.53 g/mol
LogP6.40
Rot. Bonds7

About N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid

N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524779) has the molecular formula C29H24F4N4O2 and a molecular weight of 536.53 g/mol. Its IUPAC name is N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid
PubChem CID44524779
Molecular FormulaC29H24F4N4O2
Molecular Weight536.53 g/mol
Exact Mass536.18
IUPAC NameN-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc2nc(-c3cccc(-c4cccc(CNCCc5ccncc5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23FN4.C2HF3O2/c28-24-7-8-25-26(17-24)32-27(31-25)23-6-2-5-22(16-23)21-4-1-3-20(15-21)18-30-14-11-19-9-12-29-13-10-19;3-2(4,5)1(6)7/h1-10,12-13,15-17,30H,11,14,18H2,(H,31,32);(H,6,7)
InChIKeyRNBZYDWCSGNJMD-UHFFFAOYSA-N
XLogP6.40
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 56.40
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-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid (CID 44524779) is N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid is Fc1ccc2nc(-c3cccc(-c4cccc(CNCCc5ccncc5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is RNBZYDWCSGNJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4.C2HF3O2/c28-24-7-8-25-26(17-24)32-27(31-25)23-6-2-5-22(16-23)21-4-1-3-20(15-21)18-30-14-11-19-9-12-29-13-10-19;3-2(4,5)1(6)7/h1-10,12-13,15-17,30H,11,14,18H2,(H,31,32);(H,6,7).
What are the key properties of N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid?
N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 536.53 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).