[(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate

C35H54F3N2O7P — CID 90665720

IUPAC[(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C35H54F3N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(41)40-31(27-47-48(42,43)44)24-29-18-20-32(21-19-29)45-26-30-25-33(22-23-39-30)46-28-35(36,37)38/h18-23,25,31H,2-17,24,26-28H2,1H3,(H,40,41)(H2,42,43,44)/t31-/m1/s1
InChIKeyFFMZNYWFUDQTJJ-WJOKGBTCSA-N
MW702.79 g/mol
LogP9.00
Rot. Bonds27

About [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate

[(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate (PubChem CID 90665720) has the molecular formula C35H54F3N2O7P and a molecular weight of 702.79 g/mol. Its IUPAC name is [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate
PubChem CID90665720
Molecular FormulaC35H54F3N2O7P
Molecular Weight702.79 g/mol
Exact Mass702.36
IUPAC Name[(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C35H54F3N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(41)40-31(27-47-48(42,43)44)24-29-18-20-32(21-19-29)45-26-30-25-33(22-23-39-30)46-28-35(36,37)38/h18-23,25,31H,2-17,24,26-28H2,1H3,(H,40,41)(H2,42,43,44)/t31-/m1/s1
InChIKeyFFMZNYWFUDQTJJ-WJOKGBTCSA-N
XLogP9.00
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate with MolForge

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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
[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 76618149
N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]tetradecanamide
CID 91095407
N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide
CID 91351380
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
CID 171321035
[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 143618785
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 58787948
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
CID 58787917

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate (CID 90665720) is [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1.
What is the InChIKey of [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate?
The InChIKey is FFMZNYWFUDQTJJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H54F3N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(41)40-31(27-47-48(42,43)44)24-29-18-20-32(21-19-29)45-26-30-25-33(22-23-39-30)46-28-35(36,37)38/h18-23,25,31H,2-17,24,26-28H2,1H3,(H,40,41)(H2,42,43,44)/t31-/m1/s1.
What are the key properties of [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate?
[(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate has a molecular weight of 702.79 g/mol, XLogP of 9.00, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(octadecanoylamino)-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate is sourced from PubChem (CID 90665720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).