(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide

C29H23ClFN7O2 — CID 159766479

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide (PubChem CID 159766479) has the molecular formula C29H23ClFN7O2 and a molecular weight of 556.00 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide
• PubChem CID: 159766479
• Molecular Formula: C29H23ClFN7O2
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.16
• IUPAC Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccc(F)cc1)C(=O)Cc1ccc(C2=NN=CC2)cc1
• InChI: InChI=1S/C29H23ClFN7O2/c30-23-8-11-27(38-18-33-36-37-38)22(17-23)7-12-29(40)34-26(15-19-3-9-24(31)10-4-19)28(39)16-20-1-5-21(6-2-20)25-13-14-32-35-25/h1-12,14,17-18,26H,13,15-16H2,(H,34,40)/b12-7+/t26-/m0/s1
• InChIKey: CMTBVSVREWAGRL-WKMHLBOISA-N
• XLogP: 4.19
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide (CID 159766479) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccc(F)cc1)C(=O)Cc1ccc(C2=NN=CC2)cc1.

What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide?

The InChIKey is CMTBVSVREWAGRL-WKMHLBOISA-N. The full InChI is InChI=1S/C29H23ClFN7O2/c30-23-8-11-27(38-18-33-36-37-38)22(17-23)7-12-29(40)34-26(15-19-3-9-24(31)10-4-19)28(39)16-20-1-5-21(6-2-20)25-13-14-32-35-25/h1-12,14,17-18,26H,13,15-16H2,(H,34,40)/b12-7+/t26-/m0/s1.

What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide?

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide has a molecular weight of 556.00 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide is sourced from PubChem (CID 159766479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).