2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone

C28H36F3N3O — CID 157447250

IUPAC2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone
SMILESO=C(CC1CCC(CCN2CC[C@H]3CN(CC(F)(F)F)C[C@@H]3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H36F3N3O/c29-28(30,31)19-34-16-22-11-14-33(17-23(22)18-34)13-10-20-6-8-21(9-7-20)15-27(35)25-3-1-5-26-24(25)4-2-12-32-26/h1-5,12,20-23H,6-11,13-19H2/t20?,21?,22-,23-/m0/s1
InChIKeyBSJFQULJAQUQQH-BBITVKMKSA-N
MW487.61 g/mol
LogP5.82
Rot. Bonds7

About 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone

2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone (PubChem CID 157447250) has the molecular formula C28H36F3N3O and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone.

Molecular Properties

Compound Name2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone
PubChem CID157447250
Molecular FormulaC28H36F3N3O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone
SMILESO=C(CC1CCC(CCN2CC[C@H]3CN(CC(F)(F)F)C[C@@H]3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H36F3N3O/c29-28(30,31)19-34-16-22-11-14-33(17-23(22)18-34)13-10-20-6-8-21(9-7-20)15-27(35)25-3-1-5-26-24(25)4-2-12-32-26/h1-5,12,20-23H,6-11,13-19H2/t20?,21?,22-,23-/m0/s1
InChIKeyBSJFQULJAQUQQH-BBITVKMKSA-N
XLogP5.82
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 145451582
N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138670641
2-[4-[2-(2-chloro-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone
CID 161389833
2-[4-[2-(2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)ethyl]cyclohexyl]-1-quinolin-5-ylethanone
CID 162073530
2-(oxan-4-yl)-1-quinolin-5-ylethanone
CID 105092025
2-[4-[2-[2-(4-fluorophenyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone
CID 158049524
3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
CID 81220780
2-[4-[2-[2-(1,3-difluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone
CID 157101321
1-[5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-2-one
CID 161286561
4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde
CID 145451462
(3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 145451253
quinoline-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69438515

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone?
The IUPAC name of 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone (CID 157447250) is 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone.
What is the SMILES notation for 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone?
The canonical SMILES for 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone is O=C(CC1CCC(CCN2CC[C@H]3CN(CC(F)(F)F)C[C@@H]3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone?
The InChIKey is BSJFQULJAQUQQH-BBITVKMKSA-N. The full InChI is InChI=1S/C28H36F3N3O/c29-28(30,31)19-34-16-22-11-14-33(17-23(22)18-34)13-10-20-6-8-21(9-7-20)15-27(35)25-3-1-5-26-24(25)4-2-12-32-26/h1-5,12,20-23H,6-11,13-19H2/t20?,21?,22-,23-/m0/s1.
What are the key properties of 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone?
2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone has a molecular weight of 487.61 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone is sourced from PubChem (CID 157447250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).