[(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate

C25H29F4NO3 — CID 70804008

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

[(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate (PubChem CID 70804008) has the molecular formula C25H29F4NO3 and a molecular weight of 467.50 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate.

Molecular Properties

• Compound Name: [(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
• PubChem CID: 70804008
• Molecular Formula: C25H29F4NO3
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.21
• IUPAC Name: [(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
• SMILES: CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1F
• InChI: InChI=1S/C25H29F4NO3/c1-2-3-8-22(31)32-14-16-10-11-18-23(17-6-4-5-7-20(17)26)30-21-12-9-15(25(27,28)29)13-19(21)24(18)33-16/h4-7,9,12-13,16-18,20,23-24,30H,2-3,8,10-11,14H2,1H3/t16-,17?,18+,20?,23+,24+/m1/s1
• InChIKey: VKGWYBLBQUGRDJ-GKBCKJOGSA-N
• XLogP: 6.15
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate (CID 70804008) is [(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate.

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

The canonical SMILES for [(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1F.

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

The InChIKey is VKGWYBLBQUGRDJ-GKBCKJOGSA-N. The full InChI is InChI=1S/C25H29F4NO3/c1-2-3-8-22(31)32-14-16-10-11-18-23(17-6-4-5-7-20(17)26)30-21-12-9-15(25(27,28)29)13-19(21)24(18)33-16/h4-7,9,12-13,16-18,20,23-24,30H,2-3,8,10-11,14H2,1H3/t16-,17?,18+,20?,23+,24+/m1/s1.

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

[(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate has a molecular weight of 467.50 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,5R,10bS)-5-(6-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate is sourced from PubChem (CID 70804008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).