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]-1-phenyl-2-pyrrolidin-1-ylethanamine

C32H36F3N3O — CID 59777970

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]-1-phenyl-2-pyrrolidin-1-ylethanamine
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC(CN3CCCC3)c3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C32H36F3N3O/c33-32(34,35)24-13-16-28-27(19-24)31-26(30(37-28)23-11-5-2-6-12-23)15-14-25(39-31)20-36-29(21-38-17-7-8-18-38)22-9-3-1-4-10-22/h1-6,9-13,16,19,25-26,29-31,36-37H,7-8,14-15,17-18,20-21H2/t25-,26+,29?,30+,31+/m1/s1
InChIKeyWAMICBISCLKNHR-WEMLLBPDSA-N
MW535.65 g/mol
LogP7.14
Rot. Bonds7

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]-1-phenyl-2-pyrrolidin-1-ylethanamine

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]-1-phenyl-2-pyrrolidin-1-ylethanamine (PubChem CID 59777970) has the molecular formula C32H36F3N3O and a molecular weight of 535.65 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]-1-phenyl-2-pyrrolidin-1-ylethanamine.

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]-1-phenyl-2-pyrrolidin-1-ylethanamine
PubChem CID59777970
Molecular FormulaC32H36F3N3O
Molecular Weight535.65 g/mol
Exact Mass535.28
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]-1-phenyl-2-pyrrolidin-1-ylethanamine
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC(CN3CCCC3)c3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C32H36F3N3O/c33-32(34,35)24-13-16-28-27(19-24)31-26(30(37-28)23-11-5-2-6-12-23)15-14-25(39-31)20-36-29(21-38-17-7-8-18-38)22-9-3-1-4-10-22/h1-6,9-13,16,19,25-26,29-31,36-37H,7-8,14-15,17-18,20-21H2/t25-,26+,29?,30+,31+/m1/s1
InChIKeyWAMICBISCLKNHR-WEMLLBPDSA-N
XLogP7.14
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 57.14
H-Bond Donors ≤ 52
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]-1-phenyl-2-pyrrolidin-1-ylethanamine with MolForge

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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]-1-phenyl-2-pyrrolidin-1-ylethanamine?
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]-1-phenyl-2-pyrrolidin-1-ylethanamine (CID 59777970) 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]-1-phenyl-2-pyrrolidin-1-ylethanamine.
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]-1-phenyl-2-pyrrolidin-1-ylethanamine?
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]-1-phenyl-2-pyrrolidin-1-ylethanamine is FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC(CN3CCCC3)c3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2.
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]-1-phenyl-2-pyrrolidin-1-ylethanamine?
The InChIKey is WAMICBISCLKNHR-WEMLLBPDSA-N. The full InChI is InChI=1S/C32H36F3N3O/c33-32(34,35)24-13-16-28-27(19-24)31-26(30(37-28)23-11-5-2-6-12-23)15-14-25(39-31)20-36-29(21-38-17-7-8-18-38)22-9-3-1-4-10-22/h1-6,9-13,16,19,25-26,29-31,36-37H,7-8,14-15,17-18,20-21H2/t25-,26+,29?,30+,31+/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]-1-phenyl-2-pyrrolidin-1-ylethanamine?
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]-1-phenyl-2-pyrrolidin-1-ylethanamine has a molecular weight of 535.65 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 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]-1-phenyl-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 59777970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).