(2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

C29H29F6NO4 — CID 162608230

About (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 162608230) has the molecular formula C29H29F6NO4 and a molecular weight of 569.54 g/mol. Its IUPAC name is (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 162608230
• Molecular Formula: C29H29F6NO4
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.20
• IUPAC Name: (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• SMILES: C[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC(C1CC3N([C@H](C)c4cc(C(F)(F)F)ccc4C(F)(F)F)C34CC14)CC2
• InChI: InChI=1S/C29H29F6NO4/c1-13(26(38)39)25(37)16-4-3-15-5-8-22(40-23(15)9-16)19-11-24-27(12-21(19)27)36(24)14(2)18-10-17(28(30,31)32)6-7-20(18)29(33,34)35/h3-4,6-7,9-10,13-14,19,21-22,24-25,37H,5,8,11-12H2,1-2H3,(H,38,39)/t13-,14+,19?,21?,22?,24?,25+,27?,36?/m0/s1
• InChIKey: FRXWSKGGAVFUNL-MTILQTOKSA-N
• XLogP: 6.40
• TPSA: 69.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (CID 162608230) is (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is C[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC(C1CC3N([C@H](C)c4cc(C(F)(F)F)ccc4C(F)(F)F)C34CC14)CC2.

What is the InChIKey of (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is FRXWSKGGAVFUNL-MTILQTOKSA-N. The full InChI is InChI=1S/C29H29F6NO4/c1-13(26(38)39)25(37)16-4-3-15-5-8-22(40-23(15)9-16)19-11-24-27(12-21(19)27)36(24)14(2)18-10-17(28(30,31)32)6-7-20(18)29(33,34)35/h3-4,6-7,9-10,13-14,19,21-22,24-25,37H,5,8,11-12H2,1-2H3,(H,38,39)/t13-,14+,19?,21?,22?,24?,25+,27?,36?/m0/s1.

What are the key properties of (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

(2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 569.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[2-[2-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azatricyclo[4.1.0.01,3]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 162608230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).