(2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide

C29H30F3N3O2 — CID 59777987

About (2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide

(2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide (PubChem CID 59777987) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide
• PubChem CID: 59777987
• Molecular Formula: C29H30F3N3O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: (2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C29H30F3N3O2/c30-29(31,32)20-11-14-24-23(16-20)27-22(26(35-24)19-9-5-2-6-10-19)13-12-21(37-27)17-34-25(28(33)36)15-18-7-3-1-4-8-18/h1-11,14,16,21-22,25-27,34-35H,12-13,15,17H2,(H2,33,36)/t21-,22+,25+,26+,27+/m1/s1
• InChIKey: JZYUSZJAASTDEL-RDWBQTDYSA-N
• XLogP: 5.39
• TPSA: 76.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide (CID 59777987) is (2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

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

The InChIKey is JZYUSZJAASTDEL-RDWBQTDYSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c30-29(31,32)20-11-14-24-23(16-20)27-22(26(35-24)19-9-5-2-6-10-19)13-12-21(37-27)17-34-25(28(33)36)15-18-7-3-1-4-8-18/h1-11,14,16,21-22,25-27,34-35H,12-13,15,17H2,(H2,33,36)/t21-,22+,25+,26+,27+/m1/s1.

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

(2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide has a molecular weight of 509.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]-3-phenylpropanamide is sourced from PubChem (CID 59777987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).