[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

C22H22ClF3N2O5 — CID 121387674

IUPAC[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
SMILESCc1cc(C(=O)N2CCC3(c4ncccc4Cl)OCOC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C22H22ClF3N2O5/c1-14-11-15(4-5-17(14)30-9-10-32-22(24,25)26)20(29)28-8-6-21(18(12-28)31-13-33-21)19-16(23)3-2-7-27-19/h2-5,7,11,18H,6,8-10,12-13H2,1H3
InChIKeyYRLQIFFUCCEYRE-UHFFFAOYSA-N
MW486.87 g/mol
LogP4.07
Rot. Bonds6

About [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

[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 (PubChem CID 121387674) has the molecular formula C22H22ClF3N2O5 and a molecular weight of 486.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID121387674
Molecular FormulaC22H22ClF3N2O5
Molecular Weight486.87 g/mol
Exact Mass486.12
IUPAC Name[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
SMILESCc1cc(C(=O)N2CCC3(c4ncccc4Cl)OCOC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C22H22ClF3N2O5/c1-14-11-15(4-5-17(14)30-9-10-32-22(24,25)26)20(29)28-8-6-21(18(12-28)31-13-33-21)19-16(23)3-2-7-27-19/h2-5,7,11,18H,6,8-10,12-13H2,1H3
InChIKeyYRLQIFFUCCEYRE-UHFFFAOYSA-N
XLogP4.07
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C(=O)N2CCC3(c4ncccc4Cl)OCOC3C2)ccc1OCCOC(F)(F)F.
What is the InChIKey of [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?
The InChIKey is YRLQIFFUCCEYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O5/c1-14-11-15(4-5-17(14)30-9-10-32-22(24,25)26)20(29)28-8-6-21(18(12-28)31-13-33-21)19-16(23)3-2-7-27-19/h2-5,7,11,18H,6,8-10,12-13H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 486.87 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 121387674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).