[(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

C14H17ClF3N3O4 — CID 166681916

IUPAC[(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cc(Cl)nc(C(F)(F)F)n1)CO[C@@H]2CO
InChIInChI=1S/C14H17ClF3N3O4/c1-13(2)24-10-6(5-23-7(4-22)11(10)25-13)19-9-3-8(15)20-12(21-9)14(16,17)18/h3,6-7,10-11,22H,4-5H2,1-2H3,(H,19,20,21)/t6-,7+,10+,11-/m0/s1
InChIKeyWZCXHWJSMKGHKC-HJGGDWJDSA-N
MW383.75 g/mol
LogP1.84
Rot. Bonds3

About [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

[(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (PubChem CID 166681916) has the molecular formula C14H17ClF3N3O4 and a molecular weight of 383.75 g/mol. Its IUPAC name is [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
PubChem CID166681916
Molecular FormulaC14H17ClF3N3O4
Molecular Weight383.75 g/mol
Exact Mass383.09
IUPAC Name[(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cc(Cl)nc(C(F)(F)F)n1)CO[C@@H]2CO
InChIInChI=1S/C14H17ClF3N3O4/c1-13(2)24-10-6(5-23-7(4-22)11(10)25-13)19-9-3-8(15)20-12(21-9)14(16,17)18/h3,6-7,10-11,22H,4-5H2,1-2H3,(H,19,20,21)/t6-,7+,10+,11-/m0/s1
InChIKeyWZCXHWJSMKGHKC-HJGGDWJDSA-N
XLogP1.84
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The IUPAC name of [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol (CID 166681916) is [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The canonical SMILES for [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cc(Cl)nc(C(F)(F)F)n1)CO[C@@H]2CO.
What is the InChIKey of [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
The InChIKey is WZCXHWJSMKGHKC-HJGGDWJDSA-N. The full InChI is InChI=1S/C14H17ClF3N3O4/c1-13(2)24-10-6(5-23-7(4-22)11(10)25-13)19-9-3-8(15)20-12(21-9)14(16,17)18/h3,6-7,10-11,22H,4-5H2,1-2H3,(H,19,20,21)/t6-,7+,10+,11-/m0/s1.
What are the key properties of [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol?
[(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol has a molecular weight of 383.75 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aR)-7-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol is sourced from PubChem (CID 166681916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).