[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

C19H18F4N2O5S — CID 121387586

IUPAC[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
SMILESO=C(c1ccc(OCCOC(F)(F)F)c(F)c1)N1CCC2(c3nccs3)OCOC2C1
InChIInChI=1S/C19H18F4N2O5S/c20-13-9-12(1-2-14(13)27-6-7-29-19(21,22)23)16(26)25-5-3-18(17-24-4-8-31-17)15(10-25)28-11-30-18/h1-2,4,8-9,15H,3,5-7,10-11H2
InChIKeyUJLPHMYPWURFPO-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.31
Rot. Bonds6

About [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

[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 (PubChem CID 121387586) has the molecular formula C19H18F4N2O5S and a molecular weight of 462.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID121387586
Molecular FormulaC19H18F4N2O5S
Molecular Weight462.42 g/mol
Exact Mass462.09
IUPAC Name[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
SMILESO=C(c1ccc(OCCOC(F)(F)F)c(F)c1)N1CCC2(c3nccs3)OCOC2C1
InChIInChI=1S/C19H18F4N2O5S/c20-13-9-12(1-2-14(13)27-6-7-29-19(21,22)23)16(26)25-5-3-18(17-24-4-8-31-17)15(10-25)28-11-30-18/h1-2,4,8-9,15H,3,5-7,10-11H2
InChIKeyUJLPHMYPWURFPO-UHFFFAOYSA-N
XLogP3.31
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(3aS,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 153321376
[(7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 121387313
[7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 121387587
[(3aR,7aR)-7a-(1,3-thiazol-2-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
CID 138473960
[(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
[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
[(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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1ccc(OCCOC(F)(F)F)c(F)c1)N1CCC2(c3nccs3)OCOC2C1.
What is the InChIKey of [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?
The InChIKey is UJLPHMYPWURFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O5S/c20-13-9-12(1-2-14(13)27-6-7-29-19(21,22)23)16(26)25-5-3-18(17-24-4-8-31-17)15(10-25)28-11-30-18/h1-2,4,8-9,15H,3,5-7,10-11H2.
What are the key properties of [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?
[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 has a molecular weight of 462.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 121387586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).