5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide

C25H23F3N4O5 — CID 143146850

IUPAC5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCC3=CCCC4=C3OCCO4)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H23F3N4O5/c1-34-16-7-5-15(14-6-8-19(25(26,27)28)31-20(14)16)24-32-21(18(11-29)37-24)23(33)30-12-13-3-2-4-17-22(13)36-10-9-35-17/h3,5-8H,2,4,9-12,29H2,1H3,(H,30,33)
InChIKeyOUDQHJQZVFOTBB-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.08
Rot. Bonds6

About 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide

5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 143146850) has the molecular formula C25H23F3N4O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID143146850
Molecular FormulaC25H23F3N4O5
Molecular Weight516.48 g/mol
Exact Mass516.16
IUPAC Name5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCC3=CCCC4=C3OCCO4)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H23F3N4O5/c1-34-16-7-5-15(14-6-8-19(25(26,27)28)31-20(14)16)24-32-21(18(11-29)37-24)23(33)30-12-13-3-2-4-17-22(13)36-10-9-35-17/h3,5-8H,2,4,9-12,29H2,1H3,(H,30,33)
InChIKeyOUDQHJQZVFOTBB-UHFFFAOYSA-N
XLogP4.08
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide (CID 143146850) is 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCC3=CCCC4=C3OCCO4)c(CN)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is OUDQHJQZVFOTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O5/c1-34-16-7-5-15(14-6-8-19(25(26,27)28)31-20(14)16)24-32-21(18(11-29)37-24)23(33)30-12-13-3-2-4-17-22(13)36-10-9-35-17/h3,5-8H,2,4,9-12,29H2,1H3,(H,30,33).
What are the key properties of 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide?
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,3,7,8-tetrahydro-1,4-benzodioxin-5-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).