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

C27H33F4N3O — CID 59777947

IUPACN-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine
SMILESFc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3O[C@@H](CNCCN4CCCCC4)CC[C@H]32)cc1
InChIInChI=1S/C27H33F4N3O/c28-20-7-4-18(5-8-20)25-22-10-9-21(17-32-12-15-34-13-2-1-3-14-34)35-26(22)23-16-19(27(29,30)31)6-11-24(23)33-25/h4-8,11,16,21-22,25-26,32-33H,1-3,9-10,12-15,17H2/t21-,22+,25+,26+/m1/s1
InChIKeyAWGGTRDACJFTHP-HRHCJDDBSA-N
MW491.57 g/mol
LogP5.92
Rot. Bonds6

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

N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine (PubChem CID 59777947) has the molecular formula C27H33F4N3O and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine
PubChem CID59777947
Molecular FormulaC27H33F4N3O
Molecular Weight491.57 g/mol
Exact Mass491.26
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine
SMILESFc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3O[C@@H](CNCCN4CCCCC4)CC[C@H]32)cc1
InChIInChI=1S/C27H33F4N3O/c28-20-7-4-18(5-8-20)25-22-10-9-21(17-32-12-15-34-13-2-1-3-14-34)35-26(22)23-16-19(27(29,30)31)6-11-24(23)33-25/h4-8,11,16,21-22,25-26,32-33H,1-3,9-10,12-15,17H2/t21-,22+,25+,26+/m1/s1
InChIKeyAWGGTRDACJFTHP-HRHCJDDBSA-N
XLogP5.92
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine (CID 59777947) is N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine is Fc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3O[C@@H](CNCCN4CCCCC4)CC[C@H]32)cc1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine?
The InChIKey is AWGGTRDACJFTHP-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H33F4N3O/c28-20-7-4-18(5-8-20)25-22-10-9-21(17-32-12-15-34-13-2-1-3-14-34)35-26(22)23-16-19(27(29,30)31)6-11-24(23)33-25/h4-8,11,16,21-22,25-26,32-33H,1-3,9-10,12-15,17H2/t21-,22+,25+,26+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine?
N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine has a molecular weight of 491.57 g/mol, XLogP of 5.92, 6 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-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine is sourced from PubChem (CID 59777947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).