3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C30H28F2N4O6 — CID 20584921

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584921) has the molecular formula C30H28F2N4O6 and a molecular weight of 578.57 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
• PubChem CID: 20584921
• Molecular Formula: C30H28F2N4O6
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.20
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
• SMILES: O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H28F2N4O6/c31-25-15-12-23(16-27(25)36(41)42)34-30(40)35(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-26(32)29(38)39/h4,6-16,26H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39)
• InChIKey: XNPNNYTZHJZVCN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 141.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584921) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The InChIKey is XNPNNYTZHJZVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O6/c31-25-15-12-23(16-27(25)36(41)42)34-30(40)35(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-26(32)29(38)39/h4,6-16,26H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 578.57 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).