1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol

C19H14ClF3N2O3 — CID 56943310

IUPAC1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
SMILESOCC(O)c1cccc(-c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)n1
InChIInChI=1S/C19H14ClF3N2O3/c20-14-8-12(19(21,22)23)9-24-18(14)28-13-6-4-11(5-7-13)15-2-1-3-16(25-15)17(27)10-26/h1-9,17,26-27H,10H2
InChIKeyCJCUTTNUWPSAAV-UHFFFAOYSA-N
MW410.78 g/mol
LogP4.63
Rot. Bonds5

About 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol

1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 56943310) has the molecular formula C19H14ClF3N2O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
PubChem CID56943310
Molecular FormulaC19H14ClF3N2O3
Molecular Weight410.78 g/mol
Exact Mass410.06
IUPAC Name1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
SMILESOCC(O)c1cccc(-c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)n1
InChIInChI=1S/C19H14ClF3N2O3/c20-14-8-12(19(21,22)23)9-24-18(14)28-13-6-4-11(5-7-13)15-2-1-3-16(25-15)17(27)10-26/h1-9,17,26-27H,10H2
InChIKeyCJCUTTNUWPSAAV-UHFFFAOYSA-N
XLogP4.63
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol (CID 56943310) is 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol is OCC(O)c1cccc(-c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)n1.
What is the InChIKey of 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is CJCUTTNUWPSAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3/c20-14-8-12(19(21,22)23)9-24-18(14)28-13-6-4-11(5-7-13)15-2-1-3-16(25-15)17(27)10-26/h1-9,17,26-27H,10H2.
What are the key properties of 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 410.78 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 56943310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).