[4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate

C25H28F3N3O3 — CID 91603633

IUPAC[4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1ncc2n1CCCC2)N1CCC(OC(=O)C(F)(F)F)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)23(33)34-24(17-8-2-1-3-9-17)13-15-31(20-12-5-4-11-19(20)24)22(32)21-29-16-18-10-6-7-14-30(18)21/h1-3,8-9,16,19-20H,4-7,10-15H2
InChIKeyRJWHEHSTCHBQBT-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.63
Rot. Bonds3

About [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate

[4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 91603633) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate
PubChem CID91603633
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name[4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1ncc2n1CCCC2)N1CCC(OC(=O)C(F)(F)F)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)23(33)34-24(17-8-2-1-3-9-17)13-15-31(20-12-5-4-11-19(20)24)22(32)21-29-16-18-10-6-7-14-30(18)21/h1-3,8-9,16,19-20H,4-7,10-15H2
InChIKeyRJWHEHSTCHBQBT-UHFFFAOYSA-N
XLogP4.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate (CID 91603633) is [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate is O=C(c1ncc2n1CCCC2)N1CCC(OC(=O)C(F)(F)F)(c2ccccc2)C2CCCCC21.
What is the InChIKey of [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is RJWHEHSTCHBQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c26-25(27,28)23(33)34-24(17-8-2-1-3-9-17)13-15-31(20-12-5-4-11-19(20)24)22(32)21-29-16-18-10-6-7-14-30(18)21/h1-3,8-9,16,19-20H,4-7,10-15H2.
What are the key properties of [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate?
[4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 475.51 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91603633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).