(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid

C32H31F3N4O5 — CID 56675277

About (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 56675277) has the molecular formula C32H31F3N4O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 56675277
• Molecular Formula: C32H31F3N4O5
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.22
• IUPAC Name: (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H](CC(=O)N1CCN(C(=O)C2c3ccccc3-c3ccccc32)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H30N4O3.C2HF3O2/c31-26(29(36)34-18-20-7-1-2-8-21(20)19-34)17-27(35)32-13-15-33(16-14-32)30(37)28-24-11-5-3-9-22(24)23-10-4-6-12-25(23)28;3-2(4,5)1(6)7/h1-12,26,28H,13-19,31H2;(H,6,7)/t26-;/m0./s1
• InChIKey: DEORGWFNEHIXFC-SNYZSRNZSA-N
• XLogP: 3.36
• TPSA: 124.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid (CID 56675277) is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid is N[C@@H](CC(=O)N1CCN(C(=O)C2c3ccccc3-c3ccccc32)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is DEORGWFNEHIXFC-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H30N4O3.C2HF3O2/c31-26(29(36)34-18-20-7-1-2-8-21(20)19-34)17-27(35)32-13-15-33(16-14-32)30(37)28-24-11-5-3-9-22(24)23-10-4-6-12-25(23)28;3-2(4,5)1(6)7/h1-12,26,28H,13-19,31H2;(H,6,7)/t26-;/m0./s1.

What are the key properties of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid?

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 608.62 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-4-[4-(9H-fluorene-9-carbonyl)piperazin-1-yl]butane-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56675277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).