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-(2-aminoethyl)-4-bromobenzamide

C29H29BrF3N3O2 — CID 59777916

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-(2-aminoethyl)-4-bromobenzamide

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-(2-aminoethyl)-4-bromobenzamide (PubChem CID 59777916) has the molecular formula C29H29BrF3N3O2 and a molecular weight of 588.47 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-(2-aminoethyl)-4-bromobenzamide.

Molecular Properties

• Compound Name: 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-(2-aminoethyl)-4-bromobenzamide
• PubChem CID: 59777916
• Molecular Formula: C29H29BrF3N3O2
• Molecular Weight: 588.47 g/mol
• Exact Mass: 587.14
• IUPAC Name: 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-(2-aminoethyl)-4-bromobenzamide
• SMILES: NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C29H29BrF3N3O2/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22/h1-10,13,16,22-23,26-27,35H,11-12,14-15,17,34H2/t22-,23+,26+,27+/m1/s1
• InChIKey: OWVONUMPMBBONK-DTBHQADXSA-N
• XLogP: 6.57
• TPSA: 67.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.47
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-aminoethyl)-4-bromobenzamide?

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-(2-aminoethyl)-4-bromobenzamide (CID 59777916) 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-(2-aminoethyl)-4-bromobenzamide.

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-(2-aminoethyl)-4-bromobenzamide?

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-(2-aminoethyl)-4-bromobenzamide is NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(Br)cc1.

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-(2-aminoethyl)-4-bromobenzamide?

The InChIKey is OWVONUMPMBBONK-DTBHQADXSA-N. The full InChI is InChI=1S/C29H29BrF3N3O2/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22/h1-10,13,16,22-23,26-27,35H,11-12,14-15,17,34H2/t22-,23+,26+,27+/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-(2-aminoethyl)-4-bromobenzamide?

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-(2-aminoethyl)-4-bromobenzamide has a molecular weight of 588.47 g/mol, XLogP of 6.57, 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-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide is sourced from PubChem (CID 59777916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).