[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid

C25H24F3N2O6P — CID 143618785

IUPAC[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
SMILESO=C(NC(/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)c1ccccc1
InChIInChI=1S/C25H24F3N2O6P/c26-25(27,28)17-36-23-10-12-29-21(15-23)16-35-22-8-6-18(7-9-22)14-20(11-13-37(32,33)34)30-24(31)19-4-2-1-3-5-19/h1-13,15,20H,14,16-17H2,(H,30,31)(H2,32,33,34)/b13-11+
InChIKeyPARULSAOZPPENU-ACCUITESSA-N
MW536.44 g/mol
LogP4.63
Rot. Bonds11

About [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid

[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid (PubChem CID 143618785) has the molecular formula C25H24F3N2O6P and a molecular weight of 536.44 g/mol. Its IUPAC name is [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
PubChem CID143618785
Molecular FormulaC25H24F3N2O6P
Molecular Weight536.44 g/mol
Exact Mass536.13
IUPAC Name[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
SMILESO=C(NC(/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)c1ccccc1
InChIInChI=1S/C25H24F3N2O6P/c26-25(27,28)17-36-23-10-12-29-21(15-23)16-35-22-8-6-18(7-9-22)14-20(11-13-37(32,33)34)30-24(31)19-4-2-1-3-5-19/h1-13,15,20H,14,16-17H2,(H,30,31)(H2,32,33,34)/b13-11+
InChIKeyPARULSAOZPPENU-ACCUITESSA-N
XLogP4.63
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 68948949
[(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid
CID 89304944
N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide
CID 91351380
[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 76618149
[(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate
CID 90665720
N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide
CID 78024139
[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanol
CID 14902011
N-[phenyl(pyridin-2-yl)methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 46550378
N-[1-oxo-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 55712296
4-(1,3-thiazol-4-ylmethoxy)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 18277019
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid
CID 120702424

Frequently Asked Questions

What is the IUPAC name of [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The IUPAC name of [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid (CID 143618785) is [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid is O=C(NC(/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)c1ccccc1.
What is the InChIKey of [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The InChIKey is PARULSAOZPPENU-ACCUITESSA-N. The full InChI is InChI=1S/C25H24F3N2O6P/c26-25(27,28)17-36-23-10-12-29-21(15-23)16-35-22-8-6-18(7-9-22)14-20(11-13-37(32,33)34)30-24(31)19-4-2-1-3-5-19/h1-13,15,20H,14,16-17H2,(H,30,31)(H2,32,33,34)/b13-11+.
What are the key properties of [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid has a molecular weight of 536.44 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid is sourced from PubChem (CID 143618785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).