3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

C33H32F3N5O3 — CID 142253914

About 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 142253914) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.64 g/mol. Its IUPAC name is 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 142253914
• Molecular Formula: C33H32F3N5O3
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.25
• IUPAC Name: 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(/N=C(\NC#N)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H32F3N5O3/c1-22-17-27(33(34,35)36)19-28(18-22)40-32(39-21-37)41(29-13-11-25(12-14-29)24-5-3-2-4-6-24)20-23-7-9-26(10-8-23)31(44)38-16-15-30(42)43/h5,7-14,17-19H,2-4,6,15-16,20H2,1H3,(H,38,44)(H,39,40)(H,42,43)
• InChIKey: SRLXNMRMQKXEKJ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 117.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (CID 142253914) is 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is Cc1cc(/N=C(\NC#N)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is SRLXNMRMQKXEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-22-17-27(33(34,35)36)19-28(18-22)40-32(39-21-37)41(29-13-11-25(12-14-29)24-5-3-2-4-6-24)20-23-7-9-26(10-8-23)31(44)38-16-15-30(42)43/h5,7-14,17-19H,2-4,6,15-16,20H2,1H3,(H,38,44)(H,39,40)(H,42,43).

What are the key properties of 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 603.64 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142253914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).