(2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

C28H30F6N4O5 — CID 117073171

About (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117073171) has the molecular formula C28H30F6N4O5 and a molecular weight of 616.56 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117073171
• Molecular Formula: C28H30F6N4O5
• Molecular Weight: 616.56 g/mol
• Exact Mass: 616.21
• IUPAC Name: (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cncc2cccc(NC3CCCN(C(=O)[C@@H](N)Cc4ccccc4)C3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N4O.2C2HF3O2/c1-17-14-26-15-19-9-5-11-22(23(17)19)27-20-10-6-12-28(16-20)24(29)21(25)13-18-7-3-2-4-8-18;2*3-2(4,5)1(6)7/h2-5,7-9,11,14-15,20-21,27H,6,10,12-13,16,25H2,1H3;2*(H,6,7)/t20?,21-;;/m0../s1
• InChIKey: RIQRNWWAHOTWHV-GYIFGGPFSA-N
• XLogP: 4.78
• TPSA: 145.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 117073171) is (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1cncc2cccc(NC3CCCN(C(=O)[C@@H](N)Cc4ccccc4)C3)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RIQRNWWAHOTWHV-GYIFGGPFSA-N. The full InChI is InChI=1S/C24H28N4O.2C2HF3O2/c1-17-14-26-15-19-9-5-11-22(23(17)19)27-20-10-6-12-28(16-20)24(29)21(25)13-18-7-3-2-4-8-18;2*3-2(4,5)1(6)7/h2-5,7-9,11,14-15,20-21,27H,6,10,12-13,16,25H2,1H3;2*(H,6,7)/t20?,21-;;/m0../s1.

What are the key properties of (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 616.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-3-phenylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117073171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).