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

C27H34F3N3O — CID 58956403

IUPACN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine
SMILESCN1CCC(N(C)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H34F3N3O/c1-32-14-12-20(13-15-32)33(2)17-21-9-10-22-25(18-6-4-3-5-7-18)31-24-11-8-19(27(28,29)30)16-23(24)26(22)34-21/h3-8,11,16,20-22,25-26,31H,9-10,12-15,17H2,1-2H3/t21-,22+,25+,26+/m1/s1
InChIKeyBASSZTWGEMONOK-HRHCJDDBSA-N
MW473.58 g/mol
LogP5.73
Rot. Bonds4

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

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine (PubChem CID 58956403) has the molecular formula C27H34F3N3O and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine
PubChem CID58956403
Molecular FormulaC27H34F3N3O
Molecular Weight473.58 g/mol
Exact Mass473.27
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine
SMILESCN1CCC(N(C)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C27H34F3N3O/c1-32-14-12-20(13-15-32)33(2)17-21-9-10-22-25(18-6-4-3-5-7-18)31-24-11-8-19(27(28,29)30)16-23(24)26(22)34-21/h3-8,11,16,20-22,25-26,31H,9-10,12-15,17H2,1-2H3/t21-,22+,25+,26+/m1/s1
InChIKeyBASSZTWGEMONOK-HRHCJDDBSA-N
XLogP5.73
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine 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 N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine (CID 58956403) is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine is CN1CCC(N(C)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine?
The InChIKey is BASSZTWGEMONOK-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H34F3N3O/c1-32-14-12-20(13-15-32)33(2)17-21-9-10-22-25(18-6-4-3-5-7-18)31-24-11-8-19(27(28,29)30)16-23(24)26(22)34-21/h3-8,11,16,20-22,25-26,31H,9-10,12-15,17H2,1-2H3/t21-,22+,25+,26+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine?
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine has a molecular weight of 473.58 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 58956403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).