[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone

C24H24F5NO5 — CID 138473969

IUPAC[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OC(C)C(F)(F)C(F)F
InChIInChI=1S/C24H24F5NO5/c1-14(24(28,29)22(26)27)35-18-7-6-15(10-19(18)32-2)21(31)30-9-8-23(20(12-30)33-13-34-23)16-4-3-5-17(25)11-16/h3-7,10-11,14,20,22H,8-9,12-13H2,1-2H3/t14?,20-,23-/m1/s1
InChIKeyCJXGSBYLLVXHBH-OMGIXWIWSA-N
MW501.45 g/mol
LogP4.62
Rot. Bonds7

About [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone

[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone (PubChem CID 138473969) has the molecular formula C24H24F5NO5 and a molecular weight of 501.45 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
PubChem CID138473969
Molecular FormulaC24H24F5NO5
Molecular Weight501.45 g/mol
Exact Mass501.16
IUPAC Name[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OC(C)C(F)(F)C(F)F
InChIInChI=1S/C24H24F5NO5/c1-14(24(28,29)22(26)27)35-18-7-6-15(10-19(18)32-2)21(31)30-9-8-23(20(12-30)33-13-34-23)16-4-3-5-17(25)11-16/h3-7,10-11,14,20,22H,8-9,12-13H2,1-2H3/t14?,20-,23-/m1/s1
InChIKeyCJXGSBYLLVXHBH-OMGIXWIWSA-N
XLogP4.62
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone?
The IUPAC name of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone (CID 138473969) is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone is COc1cc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OC(C)C(F)(F)C(F)F.
What is the InChIKey of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone?
The InChIKey is CJXGSBYLLVXHBH-OMGIXWIWSA-N. The full InChI is InChI=1S/C24H24F5NO5/c1-14(24(28,29)22(26)27)35-18-7-6-15(10-19(18)32-2)21(31)30-9-8-23(20(12-30)33-13-34-23)16-4-3-5-17(25)11-16/h3-7,10-11,14,20,22H,8-9,12-13H2,1-2H3/t14?,20-,23-/m1/s1.
What are the key properties of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone?
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone has a molecular weight of 501.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone is sourced from PubChem (CID 138473969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).