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

C21H18F3NO3 — CID 139382231

IUPAC1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol
SMILESCc1cc(C(O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C21H18F3NO3/c1-13-10-15(20(27)12-26)11-19(25-13)14-2-6-17(7-3-14)28-18-8-4-16(5-9-18)21(22,23)24/h2-11,20,26-27H,12H2,1H3
InChIKeyAQQJOPCICVZFDY-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.89
Rot. Bonds5

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

1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol (PubChem CID 139382231) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol
PubChem CID139382231
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol
SMILESCc1cc(C(O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C21H18F3NO3/c1-13-10-15(20(27)12-26)11-19(25-13)14-2-6-17(7-3-14)28-18-8-4-16(5-9-18)21(22,23)24/h2-11,20,26-27H,12H2,1H3
InChIKeyAQQJOPCICVZFDY-UHFFFAOYSA-N
XLogP4.89
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol (CID 139382231) is 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol is Cc1cc(C(O)CO)cc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol?
The InChIKey is AQQJOPCICVZFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-13-10-15(20(27)12-26)11-19(25-13)14-2-6-17(7-3-14)28-18-8-4-16(5-9-18)21(22,23)24/h2-11,20,26-27H,12H2,1H3.
What are the key properties of 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol?
1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol has a molecular weight of 389.37 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 139382231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).