N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine

C25H40FN3O6P2 — CID 11478514

IUPACN'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine
SMILESCCOP(=O)(OCC)C(c1ccc(F)c(N(C)CCCN(C)c2ccccn2)c1)P(=O)(OCC)OCC
InChIInChI=1S/C25H40FN3O6P2/c1-7-32-36(30,33-8-2)25(37(31,34-9-3)35-10-4)21-15-16-22(26)23(20-21)28(5)18-13-19-29(6)24-14-11-12-17-27-24/h11-12,14-17,20,25H,7-10,13,18-19H2,1-6H3
InChIKeyYTHJPOPQLAUREH-UHFFFAOYSA-N
MW559.56 g/mol
LogP6.71
Rot. Bonds17

About N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine

N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine (PubChem CID 11478514) has the molecular formula C25H40FN3O6P2 and a molecular weight of 559.56 g/mol. Its IUPAC name is N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine
PubChem CID11478514
Molecular FormulaC25H40FN3O6P2
Molecular Weight559.56 g/mol
Exact Mass559.24
IUPAC NameN'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine
SMILESCCOP(=O)(OCC)C(c1ccc(F)c(N(C)CCCN(C)c2ccccn2)c1)P(=O)(OCC)OCC
InChIInChI=1S/C25H40FN3O6P2/c1-7-32-36(30,33-8-2)25(37(31,34-9-3)35-10-4)21-15-16-22(26)23(20-21)28(5)18-13-19-29(6)24-14-11-12-17-27-24/h11-12,14-17,20,25H,7-10,13,18-19H2,1-6H3
InChIKeyYTHJPOPQLAUREH-UHFFFAOYSA-N
XLogP6.71
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine?
The IUPAC name of N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine (CID 11478514) is N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine is CCOP(=O)(OCC)C(c1ccc(F)c(N(C)CCCN(C)c2ccccn2)c1)P(=O)(OCC)OCC.
What is the InChIKey of N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine?
The InChIKey is YTHJPOPQLAUREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FN3O6P2/c1-7-32-36(30,33-8-2)25(37(31,34-9-3)35-10-4)21-15-16-22(26)23(20-21)28(5)18-13-19-29(6)24-14-11-12-17-27-24/h11-12,14-17,20,25H,7-10,13,18-19H2,1-6H3.
What are the key properties of N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine?
N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine has a molecular weight of 559.56 g/mol, XLogP of 6.71, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[bis(diethoxyphosphoryl)methyl]-2-fluorophenyl]-N,N'-dimethyl-N-pyridin-2-ylpropane-1,3-diamine is sourced from PubChem (CID 11478514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).