4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

C29H28F6N2O9 — CID 159220292

About 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)

4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159220292) has the molecular formula C29H28F6N2O9 and a molecular weight of 662.54 g/mol. Its IUPAC name is 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159220292
• Molecular Formula: C29H28F6N2O9
• Molecular Weight: 662.54 g/mol
• Exact Mass: 662.17
• IUPAC Name: 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc([C@H](O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N2O5.2C2HF3O2/c1-31-24-11-8-20(13-27-24)22(28)15-26-14-21-9-6-19-12-18(7-10-23(19)32-21)16-2-4-17(5-3-16)25(29)30;2*3-2(4,5)1(6)7/h2-5,7-8,10-13,21-22,26,28H,6,9,14-15H2,1H3,(H,29,30);2*(H,6,7)/t21-,22-;;/m1../s1
• InChIKey: BUYBAPYVYAWTLB-XZHZQXPNSA-N
• XLogP: 4.74
• TPSA: 175.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) (CID 159220292) is 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is COc1ccc([C@H](O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BUYBAPYVYAWTLB-XZHZQXPNSA-N. The full InChI is InChI=1S/C25H26N2O5.2C2HF3O2/c1-31-24-11-8-20(13-27-24)22(28)15-26-14-21-9-6-19-12-18(7-10-23(19)32-21)16-2-4-17(5-3-16)25(29)30;2*3-2(4,5)1(6)7/h2-5,7-8,10-13,21-22,26,28H,6,9,14-15H2,1H3,(H,29,30);2*(H,6,7)/t21-,22-;;/m1../s1.

What are the key properties of 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)?

4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 662.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159220292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).