(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

C27H23ClFN5O2 — CID 160558247

About (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 160558247) has the molecular formula C27H23ClFN5O2 and a molecular weight of 503.97 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
• PubChem CID: 160558247
• Molecular Formula: C27H23ClFN5O2
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.15
• IUPAC Name: (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
• SMILES: Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C27H23ClFN5O2/c1-18-7-9-20(10-8-18)16-25(35)23(15-19-5-3-2-4-6-19)31-26(36)14-11-21-24(34-17-30-32-33-34)13-12-22(28)27(21)29/h2-14,17,23H,15-16H2,1H3,(H,31,36)/b14-11+/t23-/m0/s1
• InChIKey: CELJZENHBAQMGV-UDFXALJUSA-N
• XLogP: 4.32
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CID 160558247) is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

The InChIKey is CELJZENHBAQMGV-UDFXALJUSA-N. The full InChI is InChI=1S/C27H23ClFN5O2/c1-18-7-9-20(10-8-18)16-25(35)23(15-19-5-3-2-4-6-19)31-26(36)14-11-21-24(34-17-30-32-33-34)13-12-22(28)27(21)29/h2-14,17,23H,15-16H2,1H3,(H,31,36)/b14-11+/t23-/m0/s1.

What are the key properties of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 503.97 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 160558247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).