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

C24H23F5N2O5 — CID 153321321

IUPAC[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1CC(F)(F)C1(F)F
InChIInChI=1S/C24H23F5N2O5/c1-33-20-18(34-12-15-10-23(26,27)24(15,28)29)6-5-17(30-20)21(32)31-8-7-22(19(11-31)35-13-36-22)14-3-2-4-16(25)9-14/h2-6,9,15,19H,7-8,10-13H2,1H3/t15?,19-,22-/m1/s1
InChIKeyLBZCSJRCIVGWNH-ZGELDQQJSA-N
MW514.45 g/mol
LogP4.01
Rot. Bonds6

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

[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone (PubChem CID 153321321) has the molecular formula C24H23F5N2O5 and a molecular weight of 514.45 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]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone
PubChem CID153321321
Molecular FormulaC24H23F5N2O5
Molecular Weight514.45 g/mol
Exact Mass514.15
IUPAC Name[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1CC(F)(F)C1(F)F
InChIInChI=1S/C24H23F5N2O5/c1-33-20-18(34-12-15-10-23(26,27)24(15,28)29)6-5-17(30-20)21(32)31-8-7-22(19(11-31)35-13-36-22)14-3-2-4-16(25)9-14/h2-6,9,15,19H,7-8,10-13H2,1H3/t15?,19-,22-/m1/s1
InChIKeyLBZCSJRCIVGWNH-ZGELDQQJSA-N
XLogP4.01
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]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]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone?
The IUPAC name of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone (CID 153321321) is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]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]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone is COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1CC(F)(F)C1(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]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone?
The InChIKey is LBZCSJRCIVGWNH-ZGELDQQJSA-N. The full InChI is InChI=1S/C24H23F5N2O5/c1-33-20-18(34-12-15-10-23(26,27)24(15,28)29)6-5-17(30-20)21(32)31-8-7-22(19(11-31)35-13-36-22)14-3-2-4-16(25)9-14/h2-6,9,15,19H,7-8,10-13H2,1H3/t15?,19-,22-/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]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone?
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone has a molecular weight of 514.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 153321321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).