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

C28H38F3N2O6P — CID 91351380

IUPACN-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](C=CP(=O)(OCC)OCC)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C28H38F3N2O6P/c1-4-7-8-9-27(34)33-23(15-17-40(35,38-5-2)39-6-3)18-22-10-12-25(13-11-22)36-20-24-19-26(14-16-32-24)37-21-28(29,30)31/h10-17,19,23H,4-9,18,20-21H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyOUMUMMVBBDPENA-QHCPKHFHSA-N
MW586.59 g/mol
LogP6.99
Rot. Bonds18

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

N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide (PubChem CID 91351380) has the molecular formula C28H38F3N2O6P and a molecular weight of 586.59 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]hexanamide.

Molecular Properties

Compound NameN-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide
PubChem CID91351380
Molecular FormulaC28H38F3N2O6P
Molecular Weight586.59 g/mol
Exact Mass586.24
IUPAC NameN-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](C=CP(=O)(OCC)OCC)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C28H38F3N2O6P/c1-4-7-8-9-27(34)33-23(15-17-40(35,38-5-2)39-6-3)18-22-10-12-25(13-11-22)36-20-24-19-26(14-16-32-24)37-21-28(29,30)31/h10-17,19,23H,4-9,18,20-21H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyOUMUMMVBBDPENA-QHCPKHFHSA-N
XLogP6.99
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 56.99
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'}

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Related Compounds

Vpc32183
CID 44392752
Phosphoric acid mono-{(R)-2-((Z)-octadec-9-enoylamino)-3-[4-(pyridin-2-ylmethoxy)-phenyl]-propyl} ester
CID 10393842
[(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 23725184
[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid
CID 24882594
azanium [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
CID 73755119
CID 44325682
CID 44325682
[(2R)-3-[4-[(4-methoxyquinolin-2-yl)methoxy]phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 44392725
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-4-ylmethoxy)phenyl]propyl] dihydrogen phosphate
CID 44392769
[(2R)-3-[4-[(6-methoxy-2-pyridinyl)methoxy]phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 44392779
[(2R)-3-[4-[(4-methoxy-2-pyridinyl)methoxy]phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 44392791
[(2R)-3-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 44392792
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]propyl] dihydrogen phosphate
CID 44392793

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]hexanamide?
The IUPAC name of N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide (CID 91351380) is N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide.
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]hexanamide?
The canonical SMILES for N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide is CCCCCC(=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]hexanamide?
The InChIKey is OUMUMMVBBDPENA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38F3N2O6P/c1-4-7-8-9-27(34)33-23(15-17-40(35,38-5-2)39-6-3)18-22-10-12-25(13-11-22)36-20-24-19-26(14-16-32-24)37-21-28(29,30)31/h10-17,19,23H,4-9,18,20-21H2,1-3H3,(H,33,34)/t23-/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]hexanamide?
N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide has a molecular weight of 586.59 g/mol, XLogP of 6.99, 18 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]hexanamide is sourced from PubChem (CID 91351380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).