N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid

C29H31F3N4O3 — CID 44524194

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CNCCCN3CCOCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C27H30N4O.C2HF3O2/c1-2-8-26-25(7-1)29-27(30-26)24-6-3-5-23(19-24)22-11-9-21(10-12-22)20-28-13-4-14-31-15-17-32-18-16-31;3-2(4,5)1(6)7/h1-3,5-12,19,28H,4,13-18,20H2,(H,29,30);(H,6,7)
InChIKeyZLFUZEDBDOKMLS-UHFFFAOYSA-N
MW540.59 g/mol
LogP5.34
Rot. Bonds8

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

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44524194) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44524194
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CNCCCN3CCOCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C27H30N4O.C2HF3O2/c1-2-8-26-25(7-1)29-27(30-26)24-6-3-5-23(19-24)22-11-9-21(10-12-22)20-28-13-4-14-31-15-17-32-18-16-31;3-2(4,5)1(6)7/h1-3,5-12,19,28H,4,13-18,20H2,(H,29,30);(H,6,7)
InChIKeyZLFUZEDBDOKMLS-UHFFFAOYSA-N
XLogP5.34
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 44524194) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc(CNCCCN3CCOCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZLFUZEDBDOKMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O.C2HF3O2/c1-2-8-26-25(7-1)29-27(30-26)24-6-3-5-23(19-24)22-11-9-21(10-12-22)20-28-13-4-14-31-15-17-32-18-16-31;3-2(4,5)1(6)7/h1-3,5-12,19,28H,4,13-18,20H2,(H,29,30);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 540.59 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).