2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine

C22H21F3N2O4 — CID 171556623

IUPAC2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESC[C@H]1O[C@H](C#Cc2ccncc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H21F3N2O4/c1-13-18-20(31-21(2,3)30-18)19(15(28-13)8-7-14-9-11-26-12-10-14)29-17-6-4-5-16(27-17)22(23,24)25/h4-6,9-13,15,18-20H,1-3H3/t13-,15-,18+,19+,20+/m1/s1
InChIKeyZMANOYKJVQWOFO-BAPHQFHRSA-N
MW434.41 g/mol
LogP3.60
Rot. Bonds2

About 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine

2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (PubChem CID 171556623) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
PubChem CID171556623
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESC[C@H]1O[C@H](C#Cc2ccncc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H21F3N2O4/c1-13-18-20(31-21(2,3)30-18)19(15(28-13)8-7-14-9-11-26-12-10-14)29-17-6-4-5-16(27-17)22(23,24)25/h4-6,9-13,15,18-20H,1-3H3/t13-,15-,18+,19+,20+/m1/s1
InChIKeyZMANOYKJVQWOFO-BAPHQFHRSA-N
XLogP3.60
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine with MolForge

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Related Compounds

2-(3-Pyridin-4-ylpropoxy)-6-(trifluoromethyl)pyridine
CID 172437805
(3aS,7aS)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 125184327
5-[2-(5-Butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(difluoromethoxy)phenyl]pyridine
CID 19386257
5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
CID 19386299
2-[4-(Difluoromethoxy)phenyl]-5-[2-(5-propyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386332
5-[2-(5-Butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
CID 19386394
2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
CID 19386398
5-[2-(5-Propyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
CID 19386418
5-[2-(5-Pentyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
CID 19386437
2-Methyl-6-(2-pyridin-2-ylethoxy)-4-(trifluoromethyl)pyridine
CID 23380576
2-Methyl-6-(3-pyridin-3-ylpropoxy)-4-(trifluoromethyl)pyridine
CID 23380583
2-[4-(Difluoromethoxy)phenyl]-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 53895308

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (CID 171556623) is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is C[C@H]1O[C@H](C#Cc2ccncc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The InChIKey is ZMANOYKJVQWOFO-BAPHQFHRSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-13-18-20(31-21(2,3)30-18)19(15(28-13)8-7-14-9-11-26-12-10-14)29-17-6-4-5-16(27-17)22(23,24)25/h4-6,9-13,15,18-20H,1-3H3/t13-,15-,18+,19+,20+/m1/s1.
What are the key properties of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine has a molecular weight of 434.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(2-pyridin-4-ylethynyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171556623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).