4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid

C31H28ClFN8O5 — CID 175514047

About 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid

4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid (PubChem CID 175514047) has the molecular formula C31H28ClFN8O5 and a molecular weight of 647.07 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
• PubChem CID: 175514047
• Molecular Formula: C31H28ClFN8O5
• Molecular Weight: 647.07 g/mol
• Exact Mass: 646.19
• IUPAC Name: 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
• SMILES: CN1CCN(c2cccc(CC(NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)c2)C(=O)C1
• InChI: InChI=1S/C31H28ClFN8O5/c1-39-13-14-40(28(43)17-39)22-4-2-3-19(15-22)16-25(30(44)35-21-7-5-20(6-8-21)31(45)46)36-27(42)12-9-23-26(41-18-34-37-38-41)11-10-24(32)29(23)33/h2-12,15,18,25H,13-14,16-17H2,1H3,(H,35,44)(H,36,42)(H,45,46)/b12-9+
• InChIKey: RMOHKSHYMXGOEY-FMIVXFBMSA-N
• XLogP: 2.81
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.07
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid (CID 175514047) is 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid is CN1CCN(c2cccc(CC(NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)c2)C(=O)C1.

What is the InChIKey of 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?

The InChIKey is RMOHKSHYMXGOEY-FMIVXFBMSA-N. The full InChI is InChI=1S/C31H28ClFN8O5/c1-39-13-14-40(28(43)17-39)22-4-2-3-19(15-22)16-25(30(44)35-21-7-5-20(6-8-21)31(45)46)36-27(42)12-9-23-26(41-18-34-37-38-41)11-10-24(32)29(23)33/h2-12,15,18,25H,13-14,16-17H2,1H3,(H,35,44)(H,36,42)(H,45,46)/b12-9+.

What are the key properties of 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?

4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid has a molecular weight of 647.07 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 175514047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).