(E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide

C30H29F2N7O4 — CID 53325161

About (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 53325161) has the molecular formula C30H29F2N7O4 and a molecular weight of 589.60 g/mol. Its IUPAC name is (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 53325161
• Molecular Formula: C30H29F2N7O4
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.22
• IUPAC Name: (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
• InChI: InChI=1S/C30H29F2N7O4/c31-23-5-10-27(28(32)17-23)30(41,19-38-21-33-20-34-38)18-36-12-14-37(15-13-36)25-8-6-24(7-9-25)35-29(40)11-4-22-2-1-3-26(16-22)39(42)43/h1-11,16-17,20-21,41H,12-15,18-19H2,(H,35,40)/b11-4+
• InChIKey: QCDHFJFUNFNDIT-NYYWCZLTSA-N
• XLogP: 3.83
• TPSA: 129.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 53325161) is (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1.

What is the InChIKey of (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is QCDHFJFUNFNDIT-NYYWCZLTSA-N. The full InChI is InChI=1S/C30H29F2N7O4/c31-23-5-10-27(28(32)17-23)30(41,19-38-21-33-20-34-38)18-36-12-14-37(15-13-36)25-8-6-24(7-9-25)35-29(40)11-4-22-2-1-3-26(16-22)39(42)43/h1-11,16-17,20-21,41H,12-15,18-19H2,(H,35,40)/b11-4+.

What are the key properties of (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 589.60 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 53325161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).