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-(4-aminobutyl)-2-phenylacetamide

C32H36F3N3O2 — CID 58956627

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-(4-aminobutyl)-2-phenylacetamide
SMILESNCCCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H36F3N3O2/c33-32(34,35)24-13-16-28-27(20-24)31-26(30(37-28)23-11-5-2-6-12-23)15-14-25(40-31)21-38(18-8-7-17-36)29(39)19-22-9-3-1-4-10-22/h1-6,9-13,16,20,25-26,30-31,37H,7-8,14-15,17-19,21,36H2/t25-,26+,30+,31+/m1/s1
InChIKeyNYYBEVDBSMCFJI-IQNCFFCZSA-N
MW551.65 g/mol
LogP6.52
Rot. Bonds9

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-(4-aminobutyl)-2-phenylacetamide

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-(4-aminobutyl)-2-phenylacetamide (PubChem CID 58956627) has the molecular formula C32H36F3N3O2 and a molecular weight of 551.65 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]-N-(4-aminobutyl)-2-phenylacetamide.

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-(4-aminobutyl)-2-phenylacetamide
PubChem CID58956627
Molecular FormulaC32H36F3N3O2
Molecular Weight551.65 g/mol
Exact Mass551.28
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]-N-(4-aminobutyl)-2-phenylacetamide
SMILESNCCCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H36F3N3O2/c33-32(34,35)24-13-16-28-27(20-24)31-26(30(37-28)23-11-5-2-6-12-23)15-14-25(40-31)21-38(18-8-7-17-36)29(39)19-22-9-3-1-4-10-22/h1-6,9-13,16,20,25-26,30-31,37H,7-8,14-15,17-19,21,36H2/t25-,26+,30+,31+/m1/s1
InChIKeyNYYBEVDBSMCFJI-IQNCFFCZSA-N
XLogP6.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.52
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-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-aminobutyl)-2-phenylacetamide 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]-N-(4-aminobutyl)-2-phenylacetamide?
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-(4-aminobutyl)-2-phenylacetamide (CID 58956627) 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-(4-aminobutyl)-2-phenylacetamide.
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-(4-aminobutyl)-2-phenylacetamide?
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-(4-aminobutyl)-2-phenylacetamide is NCCCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Cc1ccccc1.
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-(4-aminobutyl)-2-phenylacetamide?
The InChIKey is NYYBEVDBSMCFJI-IQNCFFCZSA-N. The full InChI is InChI=1S/C32H36F3N3O2/c33-32(34,35)24-13-16-28-27(20-24)31-26(30(37-28)23-11-5-2-6-12-23)15-14-25(40-31)21-38(18-8-7-17-36)29(39)19-22-9-3-1-4-10-22/h1-6,9-13,16,20,25-26,30-31,37H,7-8,14-15,17-19,21,36H2/t25-,26+,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]-N-(4-aminobutyl)-2-phenylacetamide?
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-(4-aminobutyl)-2-phenylacetamide has a molecular weight of 551.65 g/mol, XLogP of 6.52, 9 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]-N-(4-aminobutyl)-2-phenylacetamide is sourced from PubChem (CID 58956627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).