(2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid

C24H20ClF3N4O5 — CID 71051152

About (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid

(2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid (PubChem CID 71051152) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid
• PubChem CID: 71051152
• Molecular Formula: C24H20ClF3N4O5
• Molecular Weight: 536.89 g/mol
• Exact Mass: 536.11
• IUPAC Name: (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O
• InChI: InChI=1S/C24H20ClF3N4O5/c1-14(22(35)36)30-20(33)12-37-13-21(34)32(18-7-5-16(6-8-18)24(26,27)28)23-29-10-9-19(31-23)15-3-2-4-17(25)11-15/h2-11,14H,12-13H2,1H3,(H,30,33)(H,35,36)/t14-/m0/s1
• InChIKey: OTSMXDKVTFPJLG-AWEZNQCLSA-N
• XLogP: 4.09
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid (CID 71051152) is (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid is C[C@H](NC(=O)COCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid?

The InChIKey is OTSMXDKVTFPJLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c1-14(22(35)36)30-20(33)12-37-13-21(34)32(18-7-5-16(6-8-18)24(26,27)28)23-29-10-9-19(31-23)15-3-2-4-17(25)11-15/h2-11,14H,12-13H2,1H3,(H,30,33)(H,35,36)/t14-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid?

(2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid has a molecular weight of 536.89 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 71051152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).