(2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C41H45F6N5O3 — CID 170587461

About (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170587461) has the molecular formula C41H45F6N5O3 and a molecular weight of 769.83 g/mol. Its IUPAC name is (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 170587461
• Molecular Formula: C41H45F6N5O3
• Molecular Weight: 769.83 g/mol
• Exact Mass: 769.34
• IUPAC Name: (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• SMILES: C[C@@H]1CN(Cc2cnc(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc34)c3ccccc23)C[C@H](C)N1C1CC1
• InChI: InChI=1S/C41H45F6N5O3/c1-25-21-51(22-26(2)52(25)29-13-14-29)23-28-20-48-36(33-9-4-3-8-31(28)33)34-12-6-10-30-27(7-5-11-32(30)34)19-35(37(53)54)49-38(55)39(41(45,46)47)15-17-50(18-16-39)24-40(42,43)44/h3-12,20,25-26,29,35H,13-19,21-24H2,1-2H3,(H,49,55)(H,53,54)/t25-,26+,35-/m0/s1
• InChIKey: CCSJGUQZCXZNNI-XUKQSAIQSA-N
• XLogP: 7.43
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.83
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170587461) is (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is C[C@@H]1CN(Cc2cnc(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc34)c3ccccc23)C[C@H](C)N1C1CC1.

What is the InChIKey of (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is CCSJGUQZCXZNNI-XUKQSAIQSA-N. The full InChI is InChI=1S/C41H45F6N5O3/c1-25-21-51(22-26(2)52(25)29-13-14-29)23-28-20-48-36(33-9-4-3-8-31(28)33)34-12-6-10-30-27(7-5-11-32(30)34)19-35(37(53)54)49-38(55)39(41(45,46)47)15-17-50(18-16-39)24-40(42,43)44/h3-12,20,25-26,29,35H,13-19,21-24H2,1-2H3,(H,49,55)(H,53,54)/t25-,26+,35-/m0/s1.

What are the key properties of (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 769.83 g/mol, XLogP of 7.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170587461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).