N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine

C34H32FN3O — CID 19079500

IUPACN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine
SMILESFc1ccc(-c2cncc(CN(CCCCOc3ccccc3)Cc3cncc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C34H32FN3O/c35-33-15-13-30(14-16-33)32-20-28(22-37-24-32)26-38(17-7-8-18-39-34-11-5-2-6-12-34)25-27-19-31(23-36-21-27)29-9-3-1-4-10-29/h1-6,9-16,19-24H,7-8,17-18,25-26H2
InChIKeyNHZQFFUVRXDMPN-UHFFFAOYSA-N
MW517.65 g/mol
LogP7.81
Rot. Bonds12

About N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine (PubChem CID 19079500) has the molecular formula C34H32FN3O and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine
PubChem CID19079500
Molecular FormulaC34H32FN3O
Molecular Weight517.65 g/mol
Exact Mass517.25
IUPAC NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine
SMILESFc1ccc(-c2cncc(CN(CCCCOc3ccccc3)Cc3cncc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C34H32FN3O/c35-33-15-13-30(14-16-33)32-20-28(22-37-24-32)26-38(17-7-8-18-39-34-11-5-2-6-12-34)25-27-19-31(23-36-21-27)29-9-3-1-4-10-29/h1-6,9-16,19-24H,7-8,17-18,25-26H2
InChIKeyNHZQFFUVRXDMPN-UHFFFAOYSA-N
XLogP7.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 57.81
H-Bond Donors ≤ 50
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-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine (CID 19079500) is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine is Fc1ccc(-c2cncc(CN(CCCCOc3ccccc3)Cc3cncc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine?
The InChIKey is NHZQFFUVRXDMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O/c35-33-15-13-30(14-16-33)32-20-28(22-37-24-32)26-38(17-7-8-18-39-34-11-5-2-6-12-34)25-27-19-31(23-36-21-27)29-9-3-1-4-10-29/h1-6,9-16,19-24H,7-8,17-18,25-26H2.
What are the key properties of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine?
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine has a molecular weight of 517.65 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]butan-1-amine is sourced from PubChem (CID 19079500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).