N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide

C36H54F3N2O6P — CID 91095407

IUPACN-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](C=CP(=O)(OCC)OCC)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C36H54F3N2O6P/c1-4-7-8-9-10-11-12-13-14-15-16-17-35(42)41-31(23-25-48(43,46-5-2)47-6-3)26-30-18-20-33(21-19-30)44-28-32-27-34(22-24-40-32)45-29-36(37,38)39/h18-25,27,31H,4-17,26,28-29H2,1-3H3,(H,41,42)/t31-/m0/s1
InChIKeyRNAVRKZOGPCEHM-HKBQPEDESA-N
MW698.80 g/mol
LogP10.11
Rot. Bonds26

About N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide

N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide (PubChem CID 91095407) has the molecular formula C36H54F3N2O6P and a molecular weight of 698.80 g/mol. Its IUPAC name is N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide
PubChem CID91095407
Molecular FormulaC36H54F3N2O6P
Molecular Weight698.80 g/mol
Exact Mass698.37
IUPAC NameN-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](C=CP(=O)(OCC)OCC)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C36H54F3N2O6P/c1-4-7-8-9-10-11-12-13-14-15-16-17-35(42)41-31(23-25-48(43,46-5-2)47-6-3)26-30-18-20-33(21-19-30)44-28-32-27-34(22-24-40-32)45-29-36(37,38)39/h18-25,27,31H,4-17,26,28-29H2,1-3H3,(H,41,42)/t31-/m0/s1
InChIKeyRNAVRKZOGPCEHM-HKBQPEDESA-N
XLogP10.11
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide
CID 91351380
[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 68948949
[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-[(2R)-4-diethoxyphosphoryl-1-(4-hydroxyphenyl)but-3-en-2-yl]dodecanamide
CID 91129667
[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 143618785
[(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid
CID 89304944
ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid
CID 89304942
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
CID 171321035
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711
[(2S,3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-hydroxybutyl]phosphonic acid
CID 53323167
[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
CID 91933701

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide?
The IUPAC name of N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide (CID 91095407) is N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide.
What is the SMILES notation for N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide?
The canonical SMILES for N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)N[C@@H](C=CP(=O)(OCC)OCC)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1.
What is the InChIKey of N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide?
The InChIKey is RNAVRKZOGPCEHM-HKBQPEDESA-N. The full InChI is InChI=1S/C36H54F3N2O6P/c1-4-7-8-9-10-11-12-13-14-15-16-17-35(42)41-31(23-25-48(43,46-5-2)47-6-3)26-30-18-20-33(21-19-30)44-28-32-27-34(22-24-40-32)45-29-36(37,38)39/h18-25,27,31H,4-17,26,28-29H2,1-3H3,(H,41,42)/t31-/m0/s1.
What are the key properties of N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide?
N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide has a molecular weight of 698.80 g/mol, XLogP of 10.11, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide is sourced from PubChem (CID 91095407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).