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

C27H32F3N3O3 — CID 58956669

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

ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 58956669) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 58956669
• Molecular Formula: C27H32F3N3O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
• InChI: InChI=1S/C27H32F3N3O3/c1-2-35-26(34)33-14-12-32(13-15-33)17-20-9-10-21-24(18-6-4-3-5-7-18)31-23-11-8-19(27(28,29)30)16-22(23)25(21)36-20/h3-8,11,16,20-21,24-25,31H,2,9-10,12-15,17H2,1H3/t20-,21+,24+,25+/m1/s1
• InChIKey: WBKZLPBQBNINLV-QKYMMTCKSA-N
• XLogP: 5.48
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate (CID 58956669) is ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.

What is the InChIKey of ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?

The InChIKey is WBKZLPBQBNINLV-QKYMMTCKSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-2-35-26(34)33-14-12-32(13-15-33)17-20-9-10-21-24(18-6-4-3-5-7-18)31-23-11-8-19(27(28,29)30)16-22(23)25(21)36-20/h3-8,11,16,20-21,24-25,31H,2,9-10,12-15,17H2,1H3/t20-,21+,24+,25+/m1/s1.

What are the key properties of ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate?

ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 58956669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).