[(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate

C21H24F6NO5P — CID 46196121

IUPAC[(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C21H24F6NO5P/c1-19(28,11-32-34(29,30)31)14-5-8-16-12(10-14)2-9-17(18(16)21(25,26)27)33-15-6-3-13(4-7-15)20(22,23)24/h2,5,8-10,13,15H,3-4,6-7,11,28H2,1H3,(H2,29,30,31)/t13?,15?,19-/m0/s1
InChIKeyOPUYQLBYTJSZEL-XBMPDCEQSA-N
MW515.39 g/mol
LogP5.64
Rot. Bonds6

About [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate (PubChem CID 46196121) has the molecular formula C21H24F6NO5P and a molecular weight of 515.39 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate
PubChem CID46196121
Molecular FormulaC21H24F6NO5P
Molecular Weight515.39 g/mol
Exact Mass515.13
IUPAC Name[(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C21H24F6NO5P/c1-19(28,11-32-34(29,30)31)14-5-8-16-12(10-14)2-9-17(18(16)21(25,26)27)33-15-6-3-13(4-7-15)20(22,23)24/h2,5,8-10,13,15H,3-4,6-7,11,28H2,1H3,(H2,29,30,31)/t13?,15?,19-/m0/s1
InChIKeyOPUYQLBYTJSZEL-XBMPDCEQSA-N
XLogP5.64
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.39
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate (CID 46196121) is [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate?
The InChIKey is OPUYQLBYTJSZEL-XBMPDCEQSA-N. The full InChI is InChI=1S/C21H24F6NO5P/c1-19(28,11-32-34(29,30)31)14-5-8-16-12(10-14)2-9-17(18(16)21(25,26)27)33-15-6-3-13(4-7-15)20(22,23)24/h2,5,8-10,13,15H,3-4,6-7,11,28H2,1H3,(H2,29,30,31)/t13?,15?,19-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate has a molecular weight of 515.39 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 46196121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).