1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine

C27H27F3N2O — CID 58956517

IUPAC1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNCc3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C27H27F3N2O/c28-27(29,30)20-11-14-24-23(15-20)26-22(25(32-24)19-9-5-2-6-10-19)13-12-21(33-26)17-31-16-18-7-3-1-4-8-18/h1-11,14-15,21-22,25-26,31-32H,12-13,16-17H2/t21-,22+,25+,26+/m1/s1
InChIKeyIWYWWMUTDZOQTC-HRHCJDDBSA-N
MW452.52 g/mol
LogP6.50
Rot. Bonds5

About 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine

1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine (PubChem CID 58956517) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine.

Molecular Properties

Compound Name1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine
PubChem CID58956517
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNCc3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C27H27F3N2O/c28-27(29,30)20-11-14-24-23(15-20)26-22(25(32-24)19-9-5-2-6-10-19)13-12-21(33-26)17-31-16-18-7-3-1-4-8-18/h1-11,14-15,21-22,25-26,31-32H,12-13,16-17H2/t21-,22+,25+,26+/m1/s1
InChIKeyIWYWWMUTDZOQTC-HRHCJDDBSA-N
XLogP6.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine?
The IUPAC name of 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine (CID 58956517) is 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine.
What is the SMILES notation for 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine?
The canonical SMILES for 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine is FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNCc3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine?
The InChIKey is IWYWWMUTDZOQTC-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H27F3N2O/c28-27(29,30)20-11-14-24-23(15-20)26-22(25(32-24)19-9-5-2-6-10-19)13-12-21(33-26)17-31-16-18-7-3-1-4-8-18/h1-11,14-15,21-22,25-26,31-32H,12-13,16-17H2/t21-,22+,25+,26+/m1/s1.
What are the key properties of 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine?
1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine has a molecular weight of 452.52 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-benzylmethanamine is sourced from PubChem (CID 58956517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).