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]-1,2-diphenylethanamine

C34H33F3N2O — CID 59777701

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]-1,2-diphenylethanamine
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC(Cc3ccccc3)c3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C34H33F3N2O/c35-34(36,37)26-16-19-30-29(21-26)33-28(32(39-30)25-14-8-3-9-15-25)18-17-27(40-33)22-38-31(24-12-6-2-7-13-24)20-23-10-4-1-5-11-23/h1-16,19,21,27-28,31-33,38-39H,17-18,20,22H2/t27-,28+,31?,32+,33+/m1/s1
InChIKeyHNKHMKPPERLLFZ-BAHVDFDNSA-N
MW542.65 g/mol
LogP8.28
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]-1,2-diphenylethanamine

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]-1,2-diphenylethanamine (PubChem CID 59777701) has the molecular formula C34H33F3N2O and a molecular weight of 542.65 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]-1,2-diphenylethanamine.

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]-1,2-diphenylethanamine
PubChem CID59777701
Molecular FormulaC34H33F3N2O
Molecular Weight542.65 g/mol
Exact Mass542.25
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]-1,2-diphenylethanamine
SMILESFC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC(Cc3ccccc3)c3ccccc3)CC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C34H33F3N2O/c35-34(36,37)26-16-19-30-29(21-26)33-28(32(39-30)25-14-8-3-9-15-25)18-17-27(40-33)22-38-31(24-12-6-2-7-13-24)20-23-10-4-1-5-11-23/h1-16,19,21,27-28,31-33,38-39H,17-18,20,22H2/t27-,28+,31?,32+,33+/m1/s1
InChIKeyHNKHMKPPERLLFZ-BAHVDFDNSA-N
XLogP8.28
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-1,2-diphenylethanamine 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]-1,2-diphenylethanamine?
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]-1,2-diphenylethanamine (CID 59777701) 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]-1,2-diphenylethanamine.
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]-1,2-diphenylethanamine?
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]-1,2-diphenylethanamine is FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](CNC(Cc3ccccc3)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]-1,2-diphenylethanamine?
The InChIKey is HNKHMKPPERLLFZ-BAHVDFDNSA-N. The full InChI is InChI=1S/C34H33F3N2O/c35-34(36,37)26-16-19-30-29(21-26)33-28(32(39-30)25-14-8-3-9-15-25)18-17-27(40-33)22-38-31(24-12-6-2-7-13-24)20-23-10-4-1-5-11-23/h1-16,19,21,27-28,31-33,38-39H,17-18,20,22H2/t27-,28+,31?,32+,33+/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]-1,2-diphenylethanamine?
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]-1,2-diphenylethanamine has a molecular weight of 542.65 g/mol, XLogP of 8.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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]-1,2-diphenylethanamine is sourced from PubChem (CID 59777701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).