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

C22H20F6N2O5 — CID 121387508

IUPAC[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4F)OCOC3C2)ccc1OCC(F)(F)C(F)F
InChIInChI=1S/C22H20F6N2O5/c1-32-18-15(33-10-22(27,28)20(25)26)6-5-14(29-18)19(31)30-8-7-21(16(9-30)34-11-35-21)12-3-2-4-13(23)17(12)24/h2-6,16,20H,7-11H2,1H3/t16?,21-/m1/s1
InChIKeyDJSJHUPSMMUXML-CAWMZFRYSA-N
MW506.40 g/mol
LogP3.76
Rot. Bonds7

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

[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone (PubChem CID 121387508) has the molecular formula C22H20F6N2O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone
PubChem CID121387508
Molecular FormulaC22H20F6N2O5
Molecular Weight506.40 g/mol
Exact Mass506.13
IUPAC Name[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4F)OCOC3C2)ccc1OCC(F)(F)C(F)F
InChIInChI=1S/C22H20F6N2O5/c1-32-18-15(33-10-22(27,28)20(25)26)6-5-14(29-18)19(31)30-8-7-21(16(9-30)34-11-35-21)12-3-2-4-13(23)17(12)24/h2-6,16,20H,7-11H2,1H3/t16?,21-/m1/s1
InChIKeyDJSJHUPSMMUXML-CAWMZFRYSA-N
XLogP3.76
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone?
The IUPAC name of [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone (CID 121387508) is [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone?
The canonical SMILES for [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone is COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4F)OCOC3C2)ccc1OCC(F)(F)C(F)F.
What is the InChIKey of [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone?
The InChIKey is DJSJHUPSMMUXML-CAWMZFRYSA-N. The full InChI is InChI=1S/C22H20F6N2O5/c1-32-18-15(33-10-22(27,28)20(25)26)6-5-14(29-18)19(31)30-8-7-21(16(9-30)34-11-35-21)12-3-2-4-13(23)17(12)24/h2-6,16,20H,7-11H2,1H3/t16?,21-/m1/s1.
What are the key properties of [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone?
[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone has a molecular weight of 506.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 121387508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).