(2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C41H41F11N4O4 — CID 177292285

About (2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 177292285) has the molecular formula C41H41F11N4O4 and a molecular weight of 862.78 g/mol. Its IUPAC name is (2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-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-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 177292285
• Molecular Formula: C41H41F11N4O4
• Molecular Weight: 862.78 g/mol
• Exact Mass: 862.30
• IUPAC Name: (2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
• SMILES: CC1CCN(Cc2ccc3c(c2)c(C(F)(F)F)c(-c2cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc24)c(=O)n3C)CCC1(F)F
• InChI: InChI=1S/C41H41F11N4O4/c1-23-11-15-55(18-14-38(23,42)43)21-24-9-10-31-29(19-24)33(40(47,48)49)32(34(57)54(31)2)28-8-4-6-26-25(5-3-7-27(26)28)20-30(35(58)59)53-36(60)37(41(50,51)52)12-16-56(17-13-37)22-39(44,45)46/h3-10,19,23,30H,11-18,20-22H2,1-2H3,(H,53,60)(H,58,59)/t23?,30-/m0/s1
• InChIKey: HBWWGUYPVRYAJN-POYPGSECSA-N
• XLogP: 8.56
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.78
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-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-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 177292285) is (2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-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-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-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-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is CC1CCN(Cc2ccc3c(c2)c(C(F)(F)F)c(-c2cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc24)c(=O)n3C)CCC1(F)F.

What is the InChIKey of (2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is HBWWGUYPVRYAJN-POYPGSECSA-N. The full InChI is InChI=1S/C41H41F11N4O4/c1-23-11-15-55(18-14-38(23,42)43)21-24-9-10-31-29(19-24)33(40(47,48)49)32(34(57)54(31)2)28-8-4-6-26-25(5-3-7-27(26)28)20-30(35(58)59)53-36(60)37(41(50,51)52)12-16-56(17-13-37)22-39(44,45)46/h3-10,19,23,30H,11-18,20-22H2,1-2H3,(H,53,60)(H,58,59)/t23?,30-/m0/s1.

What are the key properties of (2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 862.78 g/mol, XLogP of 8.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[6-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177292285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).