2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol

C27H31FN2O2 — CID 66726745

IUPAC2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
SMILESCC(C)N(Cc1ccc(-c2ccc(/C=C/C(N)(CO)CO)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O2/c1-20(2)30(26-13-11-25(28)12-14-26)17-22-5-9-24(10-6-22)23-7-3-21(4-8-23)15-16-27(29,18-31)19-32/h3-16,20,31-32H,17-19,29H2,1-2H3/b16-15+
InChIKeyCHUVRHPZFWYZBK-FOCLMDBBSA-N
MW434.56 g/mol
LogP4.60
Rot. Bonds9

About 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol

2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol (PubChem CID 66726745) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
PubChem CID66726745
Molecular FormulaC27H31FN2O2
Molecular Weight434.56 g/mol
Exact Mass434.24
IUPAC Name2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
SMILESCC(C)N(Cc1ccc(-c2ccc(/C=C/C(N)(CO)CO)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O2/c1-20(2)30(26-13-11-25(28)12-14-26)17-22-5-9-24(10-6-22)23-7-3-21(4-8-23)15-16-27(29,18-31)19-32/h3-16,20,31-32H,17-19,29H2,1-2H3/b16-15+
InChIKeyCHUVRHPZFWYZBK-FOCLMDBBSA-N
XLogP4.60
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol (CID 66726745) is 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol is CC(C)N(Cc1ccc(-c2ccc(/C=C/C(N)(CO)CO)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol?
The InChIKey is CHUVRHPZFWYZBK-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H31FN2O2/c1-20(2)30(26-13-11-25(28)12-14-26)17-22-5-9-24(10-6-22)23-7-3-21(4-8-23)15-16-27(29,18-31)19-32/h3-16,20,31-32H,17-19,29H2,1-2H3/b16-15+.
What are the key properties of 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol?
2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol has a molecular weight of 434.56 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol is sourced from PubChem (CID 66726745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).