[(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate

C24H33F3NO5P — CID 46196155

IUPAC[(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate
SMILESCCCCC1CCC(Oc2ccc3cc([C@@](C)(N)COP(=O)(O)O)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C24H33F3NO5P/c1-3-4-5-16-6-10-19(11-7-16)33-21-13-8-17-14-18(23(2,28)15-32-34(29,30)31)9-12-20(17)22(21)24(25,26)27/h8-9,12-14,16,19H,3-7,10-11,15,28H2,1-2H3,(H2,29,30,31)/t16?,19?,23-/m0/s1
InChIKeyMNAWAVAPPDLFOA-RNNUUBKPSA-N
MW503.50 g/mol
LogP6.27
Rot. Bonds9

About [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate (PubChem CID 46196155) has the molecular formula C24H33F3NO5P and a molecular weight of 503.50 g/mol. Its IUPAC name is [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate
PubChem CID46196155
Molecular FormulaC24H33F3NO5P
Molecular Weight503.50 g/mol
Exact Mass503.20
IUPAC Name[(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate
SMILESCCCCC1CCC(Oc2ccc3cc([C@@](C)(N)COP(=O)(O)O)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C24H33F3NO5P/c1-3-4-5-16-6-10-19(11-7-16)33-21-13-8-17-14-18(23(2,28)15-32-34(29,30)31)9-12-20(17)22(21)24(25,26)27/h8-9,12-14,16,19H,3-7,10-11,15,28H2,1-2H3,(H2,29,30,31)/t16?,19?,23-/m0/s1
InChIKeyMNAWAVAPPDLFOA-RNNUUBKPSA-N
XLogP6.27
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 56.27
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-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate (CID 46196155) is [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate is CCCCC1CCC(Oc2ccc3cc([C@@](C)(N)COP(=O)(O)O)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate?
The InChIKey is MNAWAVAPPDLFOA-RNNUUBKPSA-N. The full InChI is InChI=1S/C24H33F3NO5P/c1-3-4-5-16-6-10-19(11-7-16)33-21-13-8-17-14-18(23(2,28)15-32-34(29,30)31)9-12-20(17)22(21)24(25,26)27/h8-9,12-14,16,19H,3-7,10-11,15,28H2,1-2H3,(H2,29,30,31)/t16?,19?,23-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate has a molecular weight of 503.50 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[6-(4-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 46196155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).