4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
C31H28ClFN8O5 — CID 175514053
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
SMILESCN1CCN(c2cccc(CC(NC(=O)C=Cc3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)c2)C(=O)C1
InChIInChI=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)
InChIKeyRMOHKSHYMXGOEY-UHFFFAOYSA-N
MW647.07 g/mol
LogP2.81
Rot. Bonds10
About 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid (PubChem CID 175514053) has the molecular formula C31H28ClFN8O5 and a molecular weight of 647.07 g/mol. Its IUPAC name is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid |
|---|---|
| PubChem CID | 175514053 |
| Molecular Formula | C31H28ClFN8O5 |
| Molecular Weight | 647.07 g/mol |
| Exact Mass | 646.19 |
| IUPAC Name | 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid |
| SMILES | CN1CCN(c2cccc(CC(NC(=O)C=Cc3c(-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) |
| InChIKey | RMOHKSHYMXGOEY-UHFFFAOYSA-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-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid (CID 175514053) is 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid is CN1CCN(c2cccc(CC(NC(=O)C=Cc3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)c2)C(=O)C1.
What is the InChIKey of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
The InChIKey is RMOHKSHYMXGOEY-UHFFFAOYSA-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).
What are the key properties of 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid?
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 175514053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 175514053 — identifiers, structure, computed properties (public domain)
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