1-[[(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-(4-fluorophenyl)piperidin-4-amine

C31H33F4N3O — CID 58956785

IUPAC1-[[(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-(4-fluorophenyl)piperidin-4-amine
SMILESFc1ccc(NC2CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)cc1
InChIInChI=1S/C31H33F4N3O/c32-22-7-9-23(10-8-22)36-24-14-16-38(17-15-24)19-25-11-12-26-29(20-4-2-1-3-5-20)37-28-13-6-21(31(33,34)35)18-27(28)30(26)39-25/h1-10,13,18,24-26,29-30,36-37H,11-12,14-17,19H2/t25-,26+,29+,30+/m1/s1
InChIKeyJOFKKIJCCCBISD-UUHGVMMKSA-N
MW539.62 g/mol
LogP7.42
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]methyl]-N-(4-fluorophenyl)piperidin-4-amine

1-[[(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-(4-fluorophenyl)piperidin-4-amine (PubChem CID 58956785) has the molecular formula C31H33F4N3O and a molecular weight of 539.62 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]methyl]-N-(4-fluorophenyl)piperidin-4-amine.

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]methyl]-N-(4-fluorophenyl)piperidin-4-amine
PubChem CID58956785
Molecular FormulaC31H33F4N3O
Molecular Weight539.62 g/mol
Exact Mass539.26
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]methyl]-N-(4-fluorophenyl)piperidin-4-amine
SMILESFc1ccc(NC2CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)cc1
InChIInChI=1S/C31H33F4N3O/c32-22-7-9-23(10-8-22)36-24-14-16-38(17-15-24)19-25-11-12-26-29(20-4-2-1-3-5-20)37-28-13-6-21(31(33,34)35)18-27(28)30(26)39-25/h1-10,13,18,24-26,29-30,36-37H,11-12,14-17,19H2/t25-,26+,29+,30+/m1/s1
InChIKeyJOFKKIJCCCBISD-UUHGVMMKSA-N
XLogP7.42
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]methyl]-N-(4-fluorophenyl)piperidin-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 1-[[(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-(4-fluorophenyl)piperidin-4-amine?
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]methyl]-N-(4-fluorophenyl)piperidin-4-amine (CID 58956785) 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]methyl]-N-(4-fluorophenyl)piperidin-4-amine.
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]methyl]-N-(4-fluorophenyl)piperidin-4-amine?
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]methyl]-N-(4-fluorophenyl)piperidin-4-amine is Fc1ccc(NC2CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)cc1.
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]methyl]-N-(4-fluorophenyl)piperidin-4-amine?
The InChIKey is JOFKKIJCCCBISD-UUHGVMMKSA-N. The full InChI is InChI=1S/C31H33F4N3O/c32-22-7-9-23(10-8-22)36-24-14-16-38(17-15-24)19-25-11-12-26-29(20-4-2-1-3-5-20)37-28-13-6-21(31(33,34)35)18-27(28)30(26)39-25/h1-10,13,18,24-26,29-30,36-37H,11-12,14-17,19H2/t25-,26+,29+,30+/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]methyl]-N-(4-fluorophenyl)piperidin-4-amine?
1-[[(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-(4-fluorophenyl)piperidin-4-amine has a molecular weight of 539.62 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]methyl]-N-(4-fluorophenyl)piperidin-4-amine is sourced from PubChem (CID 58956785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).