(2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

C29H28F4N4O5 — CID 139931979

About (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 139931979) has the molecular formula C29H28F4N4O5 and a molecular weight of 588.56 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• PubChem CID: 139931979
• Molecular Formula: C29H28F4N4O5
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.20
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• SMILES: Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c2cccc(-c3ccccc3)c2F)c1
• InChI: InChI=1S/C29H28F4N4O5/c1-18-12-14-35-23(15-18)34-13-6-11-24(38)36-17-25(39)37-22(16-26(40)42-28(41)29(31,32)33)21-10-5-9-20(27(21)30)19-7-3-2-4-8-19/h2-5,7-10,12,14-15,22H,6,11,13,16-17H2,1H3,(H,34,35)(H,36,38)(H,37,39)
• InChIKey: KYLWWBKTOJDFTM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (CID 139931979) is (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c2cccc(-c3ccccc3)c2F)c1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The InChIKey is KYLWWBKTOJDFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O5/c1-18-12-14-35-23(15-18)34-13-6-11-24(38)36-17-25(39)37-22(16-26(40)42-28(41)29(31,32)33)21-10-5-9-20(27(21)30)19-7-3-2-4-8-19/h2-5,7-10,12,14-15,22H,6,11,13,16-17H2,1H3,(H,34,35)(H,36,38)(H,37,39).

What are the key properties of (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

(2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 588.56 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-(2-fluoro-3-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 139931979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).