(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol

C20H16F3NO3 — CID 56943275

IUPAC(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-18(24-17)19(26)12-25/h1-11,19,25-26H,12H2/t19-/m1/s1
InChIKeySEEQNYSKARYQHN-LJQANCHMSA-N
MW375.35 g/mol
LogP4.59
Rot. Bonds5

About (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 56943275) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
PubChem CID56943275
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-18(24-17)19(26)12-25/h1-11,19,25-26H,12H2/t19-/m1/s1
InChIKeySEEQNYSKARYQHN-LJQANCHMSA-N
XLogP4.59
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol (CID 56943275) is (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is SEEQNYSKARYQHN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16F3NO3/c21-20(22,23)14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-18(24-17)19(26)12-25/h1-11,19,25-26H,12H2/t19-/m1/s1.
What are the key properties of (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 375.35 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 56943275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).