[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

C27H32F3N3O4 — CID 58956614

IUPAC[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESO=C(OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C27H32F3N3O4/c28-27(29,30)19-6-9-23-22(16-19)25-21(24(31-23)18-4-2-1-3-5-18)8-7-20(37-25)17-36-26(35)33-12-10-32(11-13-33)14-15-34/h1-6,9,16,20-21,24-25,31,34H,7-8,10-15,17H2/t20-,21+,24+,25+/m1/s1
InChIKeyBBKJUQVJTLSJJQ-QKYMMTCKSA-N
MW519.56 g/mol
LogP4.45
Rot. Bonds5

About [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 58956614) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID58956614
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESO=C(OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C27H32F3N3O4/c28-27(29,30)19-6-9-23-22(16-19)25-21(24(31-23)18-4-2-1-3-5-18)8-7-20(37-25)17-36-26(35)33-12-10-32(11-13-33)14-15-34/h1-6,9,16,20-21,24-25,31,34H,7-8,10-15,17H2/t20-,21+,24+,25+/m1/s1
InChIKeyBBKJUQVJTLSJJQ-QKYMMTCKSA-N
XLogP4.45
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 58956614) is [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is O=C(OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)N1CCN(CCO)CC1.
What is the InChIKey of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is BBKJUQVJTLSJJQ-QKYMMTCKSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c28-27(29,30)19-6-9-23-22(16-19)25-21(24(31-23)18-4-2-1-3-5-18)8-7-20(37-25)17-36-26(35)33-12-10-32(11-13-33)14-15-34/h1-6,9,16,20-21,24-25,31,34H,7-8,10-15,17H2/t20-,21+,24+,25+/m1/s1.
What are the key properties of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 58956614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).