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

C20H21F3N2O4 — CID 171556897

IUPAC2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-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](c2ccccn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H21F3N2O4/c1-11-15-18(29-19(2,3)28-15)17(16(26-11)12-7-4-5-10-24-12)27-14-9-6-8-13(25-14)20(21,22)23/h4-11,15-18H,1-3H3/t11-,15+,16+,17+,18+/m1/s1
InChIKeyDPFCSEVATSDGGW-TWKLXCTBSA-N
MW410.39 g/mol
LogP3.92
Rot. Bonds3

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

2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (PubChem CID 171556897) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-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,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
PubChem CID171556897
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-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](c2ccccn2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H21F3N2O4/c1-11-15-18(29-19(2,3)28-15)17(16(26-11)12-7-4-5-10-24-12)27-14-9-6-8-13(25-14)20(21,22)23/h4-11,15-18H,1-3H3/t11-,15+,16+,17+,18+/m1/s1
InChIKeyDPFCSEVATSDGGW-TWKLXCTBSA-N
XLogP3.92
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-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

(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97388355
Bis-trifluoroacetate-(3,3-(ethylenedioxy)-2,2-bipyridine)-palladium(II)
CID 139150658
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022157
2-[Difluoro-(6-fluorooxan-3-yl)oxymethyl]-5-[difluoro-(5-pentyl-1,3-dioxan-2-yl)methoxy]pyridine
CID 89850346
2-[[2-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-dioxan-5-yl]oxy-difluoromethyl]-5-propylpyridine
CID 89850401
2-[Difluoro-(6-fluorooxan-3-yl)oxymethyl]-5-[difluoro-(5-methyl-1,3-dioxan-2-yl)methoxy]pyridine
CID 89851255
(3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine
CID 117811516
2-(3-Fluoropyridin-2-yl)-5-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyridine
CID 122467222
5-[[3-Methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine
CID 123799238
2-[5-(2,2-Difluoropropoxy)-2-pyridinyl]-3-fluoropyridine
CID 134166734
2-(1,1-Difluoro-2-methoxyethyl)-5-[3-(2-methoxypyridin-3-yl)pyridin-2-yl]oxypyridine
CID 135235764
7-fluoro-6-[1-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146283756

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-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,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (CID 171556897) is 2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-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,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-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,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-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](c2ccccn2)[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,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The InChIKey is DPFCSEVATSDGGW-TWKLXCTBSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-11-15-18(29-19(2,3)28-15)17(16(26-11)12-7-4-5-10-24-12)27-14-9-6-8-13(25-14)20(21,22)23/h4-11,15-18H,1-3H3/t11-,15+,16+,17+,18+/m1/s1.
What are the key properties of 2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine has a molecular weight of 410.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,6S,7S,7aR)-2,2,4-trimethyl-6-pyridin-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 171556897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).