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

C25H27ClF3N3O3 — CID 91036318

IUPAC[1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1nc(Cl)c2n1CCCC2)N1CCC(OC(=O)C(F)(F)F)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C25H27ClF3N3O3/c26-20-19-12-6-7-14-31(19)21(30-20)22(33)32-15-13-24(16-8-2-1-3-9-16,35-23(34)25(27,28)29)17-10-4-5-11-18(17)32/h1-3,8-9,17-18H,4-7,10-15H2
InChIKeyZSKGQHYTGVGBFE-UHFFFAOYSA-N
MW509.96 g/mol
LogP5.28
Rot. Bonds3

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

[1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 91036318) has the molecular formula C25H27ClF3N3O3 and a molecular weight of 509.96 g/mol. Its IUPAC name is [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate
PubChem CID91036318
Molecular FormulaC25H27ClF3N3O3
Molecular Weight509.96 g/mol
Exact Mass509.17
IUPAC Name[1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1nc(Cl)c2n1CCCC2)N1CCC(OC(=O)C(F)(F)F)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C25H27ClF3N3O3/c26-20-19-12-6-7-14-31(19)21(30-20)22(33)32-15-13-24(16-8-2-1-3-9-16,35-23(34)25(27,28)29)17-10-4-5-11-18(17)32/h1-3,8-9,17-18H,4-7,10-15H2
InChIKeyZSKGQHYTGVGBFE-UHFFFAOYSA-N
XLogP5.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 91305019
CID 91305019
CID 91603633
CID 91603633
CID 140548993
CID 140548993
CID 140548998
CID 140548998
CID 160345205
CID 160345205
CID 160132139
CID 160132139
CID 59285763
CID 59285763
CID 68427005
CID 68427005
CID 70894891
CID 70894891

Frequently Asked Questions

What is the IUPAC name of [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate (CID 91036318) is [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate is O=C(c1nc(Cl)c2n1CCCC2)N1CCC(OC(=O)C(F)(F)F)(c2ccccc2)C2CCCCC21.
What is the InChIKey of [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZSKGQHYTGVGBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3/c26-20-19-12-6-7-14-31(19)21(30-20)22(33)32-15-13-24(16-8-2-1-3-9-16,35-23(34)25(27,28)29)17-10-4-5-11-18(17)32/h1-3,8-9,17-18H,4-7,10-15H2.
What are the key properties of [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate?
[1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 509.96 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-chloro-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91036318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).