N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine

C33H30FN3O — CID 70075001

IUPACN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine
SMILESCC(COc1ccccc1)N(Cc1cncc(-c2ccccc2)c1)Cc1cncc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H30FN3O/c1-25(24-38-33-10-6-3-7-11-33)37(22-26-16-30(20-35-18-26)28-8-4-2-5-9-28)23-27-17-31(21-36-19-27)29-12-14-32(34)15-13-29/h2-21,25H,22-24H2,1H3
InChIKeyDPZDZTDUNUIPKC-UHFFFAOYSA-N
MW503.62 g/mol
LogP7.42
Rot. Bonds10

About N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine (PubChem CID 70075001) has the molecular formula C33H30FN3O and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine
PubChem CID70075001
Molecular FormulaC33H30FN3O
Molecular Weight503.62 g/mol
Exact Mass503.24
IUPAC NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine
SMILESCC(COc1ccccc1)N(Cc1cncc(-c2ccccc2)c1)Cc1cncc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H30FN3O/c1-25(24-38-33-10-6-3-7-11-33)37(22-26-16-30(20-35-18-26)28-8-4-2-5-9-28)23-27-17-31(21-36-19-27)29-12-14-32(34)15-13-29/h2-21,25H,22-24H2,1H3
InChIKeyDPZDZTDUNUIPKC-UHFFFAOYSA-N
XLogP7.42
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sarizotan
CID 6918388
3-[(2S)-2-amino-3,3-diphenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287639
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-phenyl-pyridine
CID 9840916
3-(4-Fluoro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480242
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-phenethyl-pyridine
CID 44371959
3-[(2S)-2-amino-3-phenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 20744808
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
5-(Benzyloxy)-3,3'-bipyridine
CID 42628229
5-(4-Chloro-phenyl)-3-fluoro-2-{4-[2-(4-methyl-piperidin-1-yl)-ethoxy]-phenylethynyl}-pyridine
CID 59835780
Sarizotan Hydrochloride
CID 6918387
2-(4-Methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine
CID 134817809
3-[1-[(3-Propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride
CID 6603597

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine (CID 70075001) is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine is CC(COc1ccccc1)N(Cc1cncc(-c2ccccc2)c1)Cc1cncc(-c2ccc(F)cc2)c1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine?
The InChIKey is DPZDZTDUNUIPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O/c1-25(24-38-33-10-6-3-7-11-33)37(22-26-16-30(20-35-18-26)28-8-4-2-5-9-28)23-27-17-31(21-36-19-27)29-12-14-32(34)15-13-29/h2-21,25H,22-24H2,1H3.
What are the key properties of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine?
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine has a molecular weight of 503.62 g/mol, XLogP of 7.42, 10 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]-1-phenoxy-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine is sourced from PubChem (CID 70075001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).