(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid

C33H29ClF5N3O4 — CID 163716146

About (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 163716146) has the molecular formula C33H29ClF5N3O4 and a molecular weight of 662.06 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 163716146
• Molecular Formula: C33H29ClF5N3O4
• Molecular Weight: 662.06 g/mol
• Exact Mass: 661.18
• IUPAC Name: (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C4CCOCC4)C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
• InChI: InChI=1S/C33H29ClF5N3O4/c1-17-4-6-22(24(34)13-17)23-7-5-19(21-3-2-10-40-29(21)23)14-27(32(44)45)42-31(43)28-25(35)15-20(16-26(28)36)41-30(33(37,38)39)18-8-11-46-12-9-18/h2-7,10,13,15-16,18,27,30,41H,8-9,11-12,14H2,1H3,(H,42,43)(H,44,45)/t27-,30?/m0/s1
• InChIKey: KNMVRWQTVIJDNV-CEBUJLNPSA-N
• XLogP: 7.34
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.06
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid (CID 163716146) is (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid is Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C4CCOCC4)C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.

What is the InChIKey of (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is KNMVRWQTVIJDNV-CEBUJLNPSA-N. The full InChI is InChI=1S/C33H29ClF5N3O4/c1-17-4-6-22(24(34)13-17)23-7-5-19(21-3-2-10-40-29(21)23)14-27(32(44)45)42-31(43)28-25(35)15-20(16-26(28)36)41-30(33(37,38)39)18-8-11-46-12-9-18/h2-7,10,13,15-16,18,27,30,41H,8-9,11-12,14H2,1H3,(H,42,43)(H,44,45)/t27-,30?/m0/s1.

What are the key properties of (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid?

(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 662.06 g/mol, XLogP of 7.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 163716146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).