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

C18H20F3N3O4 — CID 171557045

IUPAC2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-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](c2ccn[nH]2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H20F3N3O4/c1-9-13-16(28-17(2,3)27-13)15(14(25-9)10-7-8-22-24-10)26-12-6-4-5-11(23-12)18(19,20)21/h4-9,13-16H,1-3H3,(H,22,24)/t9-,13+,14-,15+,16+/m1/s1
InChIKeyMKYRHIFMGBWCLH-PQMHSXNQSA-N
MW399.37 g/mol
LogP3.25
Rot. Bonds3

About 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-yl)-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-(1H-pyrazol-5-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (PubChem CID 171557045) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-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,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine
PubChem CID171557045
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-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](c2ccn[nH]2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H20F3N3O4/c1-9-13-16(28-17(2,3)27-13)15(14(25-9)10-7-8-22-24-10)26-12-6-4-5-11(23-12)18(19,20)21/h4-9,13-16H,1-3H3,(H,22,24)/t9-,13+,14-,15+,16+/m1/s1
InChIKeyMKYRHIFMGBWCLH-PQMHSXNQSA-N
XLogP3.25
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-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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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-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,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine (CID 171557045) is 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-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,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-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,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-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](c2ccn[nH]2)[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-(1H-pyrazol-5-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyridine?
The InChIKey is MKYRHIFMGBWCLH-PQMHSXNQSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-9-13-16(28-17(2,3)27-13)15(14(25-9)10-7-8-22-24-10)26-12-6-4-5-11(23-12)18(19,20)21/h4-9,13-16H,1-3H3,(H,22,24)/t9-,13+,14-,15+,16+/m1/s1.
What are the key properties of 2-[[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-6-(1H-pyrazol-5-yl)-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-(1H-pyrazol-5-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 399.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 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-(1H-pyrazol-5-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 171557045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).