[(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate

C20H33F3NO5P — CID 71070418

IUPAC[(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate
SMILESCCCCCCCc1ccc(O[C@@H](C)CN[C@H](C)COP(=O)(O)O)cc1C(F)(F)F
InChIInChI=1S/C20H33F3NO5P/c1-4-5-6-7-8-9-17-10-11-18(12-19(17)20(21,22)23)29-16(3)13-24-15(2)14-28-30(25,26)27/h10-12,15-16,24H,4-9,13-14H2,1-3H3,(H2,25,26,27)/t15-,16+/m1/s1
InChIKeyUQTYLEFWKDGYMB-CVEARBPZSA-N
MW455.45 g/mol
LogP5.07
Rot. Bonds14

About [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate

[(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate (PubChem CID 71070418) has the molecular formula C20H33F3NO5P and a molecular weight of 455.45 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate
PubChem CID71070418
Molecular FormulaC20H33F3NO5P
Molecular Weight455.45 g/mol
Exact Mass455.20
IUPAC Name[(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate
SMILESCCCCCCCc1ccc(O[C@@H](C)CN[C@H](C)COP(=O)(O)O)cc1C(F)(F)F
InChIInChI=1S/C20H33F3NO5P/c1-4-5-6-7-8-9-17-10-11-18(12-19(17)20(21,22)23)29-16(3)13-24-15(2)14-28-30(25,26)27/h10-12,15-16,24H,4-9,13-14H2,1-3H3,(H2,25,26,27)/t15-,16+/m1/s1
InChIKeyUQTYLEFWKDGYMB-CVEARBPZSA-N
XLogP5.07
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 143734012
N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propyl]butan-2-amine
CID 102747539
2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778
[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol
CID 143734022
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
[4-octoxy-2-(trifluoromethyl)phenyl]methanamine
CID 43320906
2-phenoxypropyl dihydrogen phosphate
CID 21023142
1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111097702
2-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 119315081
3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
CID 154339066
[2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate
CID 78029336

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate (CID 71070418) is [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate is CCCCCCCc1ccc(O[C@@H](C)CN[C@H](C)COP(=O)(O)O)cc1C(F)(F)F.
What is the InChIKey of [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate?
The InChIKey is UQTYLEFWKDGYMB-CVEARBPZSA-N. The full InChI is InChI=1S/C20H33F3NO5P/c1-4-5-6-7-8-9-17-10-11-18(12-19(17)20(21,22)23)29-16(3)13-24-15(2)14-28-30(25,26)27/h10-12,15-16,24H,4-9,13-14H2,1-3H3,(H2,25,26,27)/t15-,16+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate?
[(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate has a molecular weight of 455.45 g/mol, XLogP of 5.07, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate is sourced from PubChem (CID 71070418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).