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

C20H21F3N2O — CID 59777920

IUPAC[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
SMILESNC[C@@H]1CC[C@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1
InChIInChI=1S/C20H21F3N2O/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12/h1-6,9-10,14-15,18-19,25H,7-8,11,24H2/t14-,15-,18+,19-/m0/s1
InChIKeyCJHMDTGGICGPNW-SAKMYQHLSA-N
MW362.40 g/mol
LogP4.67
Rot. Bonds2

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

[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine (PubChem CID 59777920) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
PubChem CID59777920
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
SMILESNC[C@@H]1CC[C@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1
InChIInChI=1S/C20H21F3N2O/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12/h1-6,9-10,14-15,18-19,25H,7-8,11,24H2/t14-,15-,18+,19-/m0/s1
InChIKeyCJHMDTGGICGPNW-SAKMYQHLSA-N
XLogP4.67
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine 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 [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine?
The IUPAC name of [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine (CID 59777920) is [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine.
What is the SMILES notation for [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine?
The canonical SMILES for [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine is NC[C@@H]1CC[C@H]2[C@@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1.
What is the InChIKey of [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine?
The InChIKey is CJHMDTGGICGPNW-SAKMYQHLSA-N. The full InChI is InChI=1S/C20H21F3N2O/c21-20(22,23)13-6-9-17-16(10-13)19-15(8-7-14(11-24)26-19)18(25-17)12-4-2-1-3-5-12/h1-6,9-10,14-15,18-19,25H,7-8,11,24H2/t14-,15-,18+,19-/m0/s1.
What are the key properties of [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine?
[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine has a molecular weight of 362.40 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine is sourced from PubChem (CID 59777920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).