2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol

C26H28F3NO4 — CID 10299192

IUPAC2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3NO4/c27-26(28,29)24-15-23(12-11-20(24)8-5-13-25(30,17-31)18-32)34-22-10-4-9-21(14-22)33-16-19-6-2-1-3-7-19/h1-4,6-7,9-12,14-15,31-32H,5,8,13,16-18,30H2
InChIKeyPUUXMJKBHBSQPJ-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.08
Rot. Bonds11

About 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol

2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol (PubChem CID 10299192) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol
PubChem CID10299192
Molecular FormulaC26H28F3NO4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3NO4/c27-26(28,29)24-15-23(12-11-20(24)8-5-13-25(30,17-31)18-32)34-22-10-4-9-21(14-22)33-16-19-6-2-1-3-7-19/h1-4,6-7,9-12,14-15,31-32H,5,8,13,16-18,30H2
InChIKeyPUUXMJKBHBSQPJ-UHFFFAOYSA-N
XLogP5.08
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol (CID 10299192) is 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol?
The InChIKey is PUUXMJKBHBSQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4/c27-26(28,29)24-15-23(12-11-20(24)8-5-13-25(30,17-31)18-32)34-22-10-4-9-21(14-22)33-16-19-6-2-1-3-7-19/h1-4,6-7,9-12,14-15,31-32H,5,8,13,16-18,30H2.
What are the key properties of 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol has a molecular weight of 475.51 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 10299192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).