methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate

C29H27F8N3O5 — CID 177030299

About methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate (PubChem CID 177030299) has the molecular formula C29H27F8N3O5 and a molecular weight of 649.54 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate
• PubChem CID: 177030299
• Molecular Formula: C29H27F8N3O5
• Molecular Weight: 649.54 g/mol
• Exact Mass: 649.18
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate
• SMILES: C=C/C(=C(\C=O)N(C)c1cccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)OC)c1)C(F)(F)F
• InChI: InChI=1S/C29H27F8N3O5/c1-4-19(28(32,33)34)23(14-41)39(2)17-7-5-6-16(10-17)11-22(27(43)44-3)38-26(42)25-20(30)12-18(13-21(25)31)40-8-9-45-15-24(40)29(35,36)37/h4-7,10,12-14,22,24H,1,8-9,11,15H2,2-3H3,(H,38,42)/b23-19-/t22-,24+/m0/s1
• InChIKey: IWURVOJPGQTCIX-JNNNHEFMSA-N
• XLogP: 4.88
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate (CID 177030299) is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate is C=C/C(=C(\C=O)N(C)c1cccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)OC)c1)C(F)(F)F.

What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate?

The InChIKey is IWURVOJPGQTCIX-JNNNHEFMSA-N. The full InChI is InChI=1S/C29H27F8N3O5/c1-4-19(28(32,33)34)23(14-41)39(2)17-7-5-6-16(10-17)11-22(27(43)44-3)38-26(42)25-20(30)12-18(13-21(25)31)40-8-9-45-15-24(40)29(35,36)37/h4-7,10,12-14,22,24H,1,8-9,11,15H2,2-3H3,(H,38,42)/b23-19-/t22-,24+/m0/s1.

What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate?

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate has a molecular weight of 649.54 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate is sourced from PubChem (CID 177030299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).