(2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C38H39F7N4O3 — CID 177291864

About (2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 177291864) has the molecular formula C38H39F7N4O3 and a molecular weight of 732.74 g/mol. Its IUPAC name is (2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]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-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 177291864
• Molecular Formula: C38H39F7N4O3
• Molecular Weight: 732.74 g/mol
• Exact Mass: 732.29
• IUPAC Name: (2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]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(CCN4CCC[C@H](F)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C38H39F7N4O3/c39-26-7-5-16-48(22-26)17-13-25-21-46-33(30-9-2-1-8-28(25)30)31-12-4-10-27-24(6-3-11-29(27)31)20-32(34(50)51)47-35(52)36(38(43,44)45)14-18-49(19-15-36)23-37(40,41)42/h1-4,6,8-12,21,26,32H,5,7,13-20,22-23H2,(H,47,52)(H,50,51)/t26-,32-/m0/s1
• InChIKey: NCEYEOYMBAIVOO-IEWVHIKDSA-N
• XLogP: 7.35
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.74
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]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-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 177291864) is (2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]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-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]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-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]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(CCN4CCC[C@H](F)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-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is NCEYEOYMBAIVOO-IEWVHIKDSA-N. The full InChI is InChI=1S/C38H39F7N4O3/c39-26-7-5-16-48(22-26)17-13-25-21-46-33(30-9-2-1-8-28(25)30)31-12-4-10-27-24(6-3-11-29(27)31)20-32(34(50)51)47-35(52)36(38(43,44)45)14-18-49(19-15-36)23-37(40,41)42/h1-4,6,8-12,21,26,32H,5,7,13-20,22-23H2,(H,47,52)(H,50,51)/t26-,32-/m0/s1.

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

(2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]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 732.74 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]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 177291864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).