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

C30H25F4N3O3 — CID 44524537

IUPAC1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24FN3O.C2HF3O2/c1-33-25-13-4-20(5-14-25)18-30-17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)28-31-26-15-12-24(29)16-27(26)32-28;3-2(4,5)1(6)7/h2-16,30H,17-18H2,1H3,(H,31,32);(H,6,7)
InChIKeyXNFJCDUVISLZRF-UHFFFAOYSA-N
MW551.54 g/mol
LogP6.97
Rot. Bonds7

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

1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524537) has the molecular formula C30H25F4N3O3 and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524537
Molecular FormulaC30H25F4N3O3
Molecular Weight551.54 g/mol
Exact Mass551.18
IUPAC Name1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24FN3O.C2HF3O2/c1-33-25-13-4-20(5-14-25)18-30-17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)28-31-26-15-12-24(29)16-27(26)32-28;3-2(4,5)1(6)7/h2-16,30H,17-18H2,1H3,(H,31,32);(H,6,7)
InChIKeyXNFJCDUVISLZRF-UHFFFAOYSA-N
XLogP6.97
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524537) is 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is XNFJCDUVISLZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O.C2HF3O2/c1-33-25-13-4-20(5-14-25)18-30-17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)28-31-26-15-12-24(29)16-27(26)32-28;3-2(4,5)1(6)7/h2-16,30H,17-18H2,1H3,(H,31,32);(H,6,7).
What are the key properties of 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 551.54 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(4-methoxyphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).