(2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C38H38F6N4O3 — CID 170588339

About (2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170588339) has the molecular formula C38H38F6N4O3 and a molecular weight of 712.74 g/mol. Its IUPAC name is (2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)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-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 170588339
• Molecular Formula: C38H38F6N4O3
• Molecular Weight: 712.74 g/mol
• Exact Mass: 712.28
• IUPAC Name: (2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• SMILES: O=C(O)[C@H](Cc1cccc2c(-c3ncc(CN4CC5CC(C5)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C38H38F6N4O3/c39-37(40,41)22-47-13-11-36(12-14-47,38(42,43)44)35(51)46-32(34(49)50)17-25-5-3-9-29-27(25)8-4-10-31(29)33-30-7-2-1-6-28(30)26(18-45-33)21-48-19-23-15-24(16-23)20-48/h1-10,18,23-24,32H,11-17,19-22H2,(H,46,51)(H,49,50)/t23?,24?,32-/m0/s1
• InChIKey: QUJMEVOWZLYDGA-MVGOESIASA-N
• XLogP: 7.22
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.74
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)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-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170588339) is (2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)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-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)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-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1cccc2c(-c3ncc(CN4CC5CC(C5)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.

What is the InChIKey of (2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is QUJMEVOWZLYDGA-MVGOESIASA-N. The full InChI is InChI=1S/C38H38F6N4O3/c39-37(40,41)22-47-13-11-36(12-14-47,38(42,43)44)35(51)46-32(34(49)50)17-25-5-3-9-29-27(25)8-4-10-31(29)33-30-7-2-1-6-28(30)26(18-45-33)21-48-19-23-15-24(16-23)20-48/h1-10,18,23-24,32H,11-17,19-22H2,(H,46,51)(H,49,50)/t23?,24?,32-/m0/s1.

What are the key properties of (2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)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 712.74 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)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 170588339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).