[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

C23H25F3N2O5 — CID 138473956

IUPAC[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILESCc1cccc([C@]23CCN(C(=O)c4ccc(OCCOC(F)(F)F)c(C)c4)C[C@H]2OCO3)n1
InChIInChI=1S/C23H25F3N2O5/c1-15-12-17(6-7-18(15)30-10-11-32-23(24,25)26)21(29)28-9-8-22(20(13-28)31-14-33-22)19-5-3-4-16(2)27-19/h3-7,12,20H,8-11,13-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyZGRXGPCHAVOHKA-IFMALSPDSA-N
MW466.46 g/mol
LogP3.73
Rot. Bonds6

About [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (PubChem CID 138473956) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
PubChem CID138473956
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Name[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
SMILESCc1cccc([C@]23CCN(C(=O)c4ccc(OCCOC(F)(F)F)c(C)c4)C[C@H]2OCO3)n1
InChIInChI=1S/C23H25F3N2O5/c1-15-12-17(6-7-18(15)30-10-11-32-23(24,25)26)21(29)28-9-8-22(20(13-28)31-14-33-22)19-5-3-4-16(2)27-19/h3-7,12,20H,8-11,13-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyZGRXGPCHAVOHKA-IFMALSPDSA-N
XLogP3.73
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone with MolForge

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Related Compounds

[(3aR,7aR)-7a-(6-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473963
[7a-(3-chloro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387674
[(7aS)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387314
[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone
CID 138474017
[(3aR,7aR)-7a-(4-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone;molecular hydrogen
CID 158179995
[(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 153321324
[(7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387471
[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387547
[7a-(3-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
CID 121387573
[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-fluoro-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387586
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387680
(2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387779

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The IUPAC name of [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (CID 138473956) is [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is Cc1cccc([C@]23CCN(C(=O)c4ccc(OCCOC(F)(F)F)c(C)c4)C[C@H]2OCO3)n1.
What is the InChIKey of [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
The InChIKey is ZGRXGPCHAVOHKA-IFMALSPDSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-15-12-17(6-7-18(15)30-10-11-32-23(24,25)26)21(29)28-9-8-22(20(13-28)31-14-33-22)19-5-3-4-16(2)27-19/h3-7,12,20H,8-11,13-14H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?
[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone has a molecular weight of 466.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is sourced from PubChem (CID 138473956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).