3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid

C26H32FN2O4P — CID 54670382

IUPAC3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
SMILESCCCCCOc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2cccc(F)c2)cc1
InChIInChI=1S/C26H32FN2O4P/c1-2-3-4-16-33-24-12-9-20(10-13-24)25-14-11-23(19-28-15-6-17-34(30,31)32)29-26(25)21-7-5-8-22(27)18-21/h5,7-14,18,28H,2-4,6,15-17,19H2,1H3,(H2,30,31,32)
InChIKeyPNXFLXMYIYXFGH-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.78
Rot. Bonds13

About 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid

3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 54670382) has the molecular formula C26H32FN2O4P and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID54670382
Molecular FormulaC26H32FN2O4P
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC Name3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
SMILESCCCCCOc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2cccc(F)c2)cc1
InChIInChI=1S/C26H32FN2O4P/c1-2-3-4-16-33-24-12-9-20(10-13-24)25-14-11-23(19-28-15-6-17-34(30,31)32)29-26(25)21-7-5-8-22(27)18-21/h5,7-14,18,28H,2-4,6,15-17,19H2,1H3,(H2,30,31,32)
InChIKeyPNXFLXMYIYXFGH-UHFFFAOYSA-N
XLogP5.78
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate
CID 71122211
6-[5-(4-ethylphenyl)-6-phenyl-2-pyridinyl]hexylphosphonic acid
CID 58104125
5-(3-fluorophenoxy)-N-propylpentan-1-amine
CID 62459048
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
3-[(4-heptoxynaphthalen-1-yl)methylamino]propylphosphonic acid
CID 118469125
3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
CID 10287092
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3886255

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid (CID 54670382) is 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid is CCCCCOc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2cccc(F)c2)cc1.
What is the InChIKey of 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is PNXFLXMYIYXFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN2O4P/c1-2-3-4-16-33-24-12-9-20(10-13-24)25-14-11-23(19-28-15-6-17-34(30,31)32)29-26(25)21-7-5-8-22(27)18-21/h5,7-14,18,28H,2-4,6,15-17,19H2,1H3,(H2,30,31,32).
What are the key properties of 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 486.52 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-fluorophenyl)-5-(4-pentoxyphenyl)-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 54670382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).