[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone

C21H19ClF4N2O4 — CID 150991519

IUPAC[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)C(F)F)c(Cl)c1)N1CC[C@]2(c3ccccn3)OCO[C@@H]2C1
InChIInChI=1S/C21H19ClF4N2O4/c22-14-9-13(4-5-15(14)30-11-21(25,26)19(23)24)18(29)28-8-6-20(16-3-1-2-7-27-16)17(10-28)31-12-32-20/h1-5,7,9,17,19H,6,8,10-12H2/t17-,20-/m1/s1
InChIKeyLSFHSASWRYKUBW-YLJYHZDGSA-N
MW474.84 g/mol
LogP4.13
Rot. Bonds6

About [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone

[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone (PubChem CID 150991519) has the molecular formula C21H19ClF4N2O4 and a molecular weight of 474.84 g/mol. Its IUPAC name is [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
PubChem CID150991519
Molecular FormulaC21H19ClF4N2O4
Molecular Weight474.84 g/mol
Exact Mass474.10
IUPAC Name[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)C(F)F)c(Cl)c1)N1CC[C@]2(c3ccccn3)OCO[C@@H]2C1
InChIInChI=1S/C21H19ClF4N2O4/c22-14-9-13(4-5-15(14)30-11-21(25,26)19(23)24)18(29)28-8-6-20(16-3-1-2-7-27-16)17(10-28)31-12-32-20/h1-5,7,9,17,19H,6,8,10-12H2/t17-,20-/m1/s1
InChIKeyLSFHSASWRYKUBW-YLJYHZDGSA-N
XLogP4.13
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone?
The IUPAC name of [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone (CID 150991519) is [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone is O=C(c1ccc(OCC(F)(F)C(F)F)c(Cl)c1)N1CC[C@]2(c3ccccn3)OCO[C@@H]2C1.
What is the InChIKey of [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone?
The InChIKey is LSFHSASWRYKUBW-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H19ClF4N2O4/c22-14-9-13(4-5-15(14)30-11-21(25,26)19(23)24)18(29)28-8-6-20(16-3-1-2-7-27-16)17(10-28)31-12-32-20/h1-5,7,9,17,19H,6,8,10-12H2/t17-,20-/m1/s1.
What are the key properties of [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone?
[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone has a molecular weight of 474.84 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone is sourced from PubChem (CID 150991519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).