(1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid

C27H30F3N3O4 — CID 87216048

About (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid

(1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 87216048) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 87216048
• Molecular Formula: C27H30F3N3O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(/C=C(\C)CCN[C@@H]2c3ccccc3C[C@@H]2O)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N3O2.C2HF3O2/c1-17(10-11-26-25-21-7-5-4-6-20(21)14-23(25)29)12-19-8-9-22(24(13-19)30-3)28-15-18(2)27-16-28;3-2(4,5)1(6)7/h4-9,12-13,15-16,23,25-26,29H,10-11,14H2,1-3H3;(H,6,7)/b17-12+;/t23-,25+;/m0./s1
• InChIKey: KSOSOKPXILHXMA-NUZUVCCLSA-N
• XLogP: 4.86
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid (CID 87216048) is (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid is COc1cc(/C=C(\C)CCN[C@@H]2c3ccccc3C[C@@H]2O)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is KSOSOKPXILHXMA-NUZUVCCLSA-N. The full InChI is InChI=1S/C25H29N3O2.C2HF3O2/c1-17(10-11-26-25-21-7-5-4-6-20(21)14-23(25)29)12-19-8-9-22(24(13-19)30-3)28-15-18(2)27-16-28;3-2(4,5)1(6)7/h4-9,12-13,15-16,23,25-26,29H,10-11,14H2,1-3H3;(H,6,7)/b17-12+;/t23-,25+;/m0./s1.

What are the key properties of (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid?

(1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 517.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(E)-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enyl]amino]-2,3-dihydro-1H-inden-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87216048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).