2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine

C21H20F5NO4 — CID 171557369

IUPAC2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)[C@@H](c3ccccc3)O[C@H](C(F)F)[C@@H]2O1
InChIInChI=1S/C21H20F5NO4/c1-20(2)30-16-15(28-13-10-6-9-12(27-13)21(24,25)26)14(11-7-4-3-5-8-11)29-18(19(22)23)17(16)31-20/h3-10,14-19H,1-2H3/t14-,15+,16-,17-,18+/m1/s1
InChIKeyWRSQETDLLPWOFU-ILOCAZANSA-N
MW445.38 g/mol
LogP4.77
Rot. Bonds4

About 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine

2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (PubChem CID 171557369) has the molecular formula C21H20F5NO4 and a molecular weight of 445.38 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
PubChem CID171557369
Molecular FormulaC21H20F5NO4
Molecular Weight445.38 g/mol
Exact Mass445.13
IUPAC Name2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)[C@@H](c3ccccc3)O[C@H](C(F)F)[C@@H]2O1
InChIInChI=1S/C21H20F5NO4/c1-20(2)30-16-15(28-13-10-6-9-12(27-13)21(24,25)26)14(11-7-4-3-5-8-11)29-18(19(22)23)17(16)31-20/h3-10,14-19H,1-2H3/t14-,15+,16-,17-,18+/m1/s1
InChIKeyWRSQETDLLPWOFU-ILOCAZANSA-N
XLogP4.77
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-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-[(4-Phenylphenyl)methoxy]-6-(trifluoromethyl)pyridine
CID 172436070
2-[3-(Difluoromethyl)-4-fluorophenoxy]-6-(2-fluoro-3-methoxyphenyl)pyridine
CID 166636269
2-Phenyl-6-(2,2,2-trifluoroethoxy)pyridine
CID 135043638
6-Phenyl-3-(p-tolyl)-2-(2,2,2-trifluoroethoxy)pyridine
CID 138757094
2-Phenyl-6-prop-2-enoxy-4-(trifluoromethyl)pyridine
CID 15326047
2-(beta-D-Glucopyranosyloxy)-3-(3-fluoro-4-methylbenzyl)-4,6-dimethylpyridine
CID 9931218
2-[[2-(4-Ethoxyphenyl)-2,3,3,3-tetrafluoropropoxy]methyl]-6-phenoxypyridine
CID 14516975
2-benzyl-6-[(tetrahydro-4H-pyran-2-yl)methyloxy]-3-pyridyl trifluoromethanesulfonate
CID 18182207
2-[(7,7,9,9-Tetramethyl-1,4-dioxaspiro[4.5]decan-8-yl)oxy]-4,6-bis(trifluoromethyl)pyridine
CID 18681721
2-Fluoro-3-(5-octyl-1,3-dioxane-2-yl)-6-(4-octyloxyphenyl)pyridine
CID 19046971
2-[4-(4-Ethoxyphenyl)-5,5,5-trifluoropentyl]-6-phenoxypyridine
CID 21252216
2-[4-[4-(Difluoromethoxy)phenyl]-4-methylpentyl]-6-phenoxypyridine
CID 21269750

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (CID 171557369) is 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-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-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)[C@@H](c3ccccc3)O[C@H](C(F)F)[C@@H]2O1.
What is the InChIKey of 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The InChIKey is WRSQETDLLPWOFU-ILOCAZANSA-N. The full InChI is InChI=1S/C21H20F5NO4/c1-20(2)30-16-15(28-13-10-6-9-12(27-13)21(24,25)26)14(11-7-4-3-5-8-11)29-18(19(22)23)17(16)31-20/h3-10,14-19H,1-2H3/t14-,15+,16-,17-,18+/m1/s1.
What are the key properties of 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine has a molecular weight of 445.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,6R,7S,7aR)-4-(difluoromethyl)-2,2-dimethyl-6-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171557369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).