5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid

C24H20ClF3N2O4 — CID 69269726

IUPAC5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid
SMILESClc1ccncc1-c1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19ClN2O2.C2HF3O2/c23-19-6-7-24-12-18(19)15-3-1-14(2-4-15)9-20-17-11-22-21(26-13-27-22)10-16(17)5-8-25-20;3-2(4,5)1(6)7/h1-4,6-7,10-12,20,25H,5,8-9,13H2;(H,6,7)
InChIKeyDWQSKFSIMGIJTE-UHFFFAOYSA-N
MW492.88 g/mol
LogP5.19
Rot. Bonds3

About 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid

5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 69269726) has the molecular formula C24H20ClF3N2O4 and a molecular weight of 492.88 g/mol. Its IUPAC name is 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid
PubChem CID69269726
Molecular FormulaC24H20ClF3N2O4
Molecular Weight492.88 g/mol
Exact Mass492.11
IUPAC Name5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid
SMILESClc1ccncc1-c1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19ClN2O2.C2HF3O2/c23-19-6-7-24-12-18(19)15-3-1-14(2-4-15)9-20-17-11-22-21(26-13-27-22)10-16(17)5-8-25-20;3-2(4,5)1(6)7/h1-4,6-7,10-12,20,25H,5,8-9,13H2;(H,6,7)
InChIKeyDWQSKFSIMGIJTE-UHFFFAOYSA-N
XLogP5.19
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid (CID 69269726) is 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid is Clc1ccncc1-c1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is DWQSKFSIMGIJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2.C2HF3O2/c23-19-6-7-24-12-18(19)15-3-1-14(2-4-15)9-20-17-11-22-21(26-13-27-22)10-16(17)5-8-25-20;3-2(4,5)1(6)7/h1-4,6-7,10-12,20,25H,5,8-9,13H2;(H,6,7).
What are the key properties of 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid?
5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 492.88 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69269726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).