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

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 Name4-[[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 CID175514053
Molecular FormulaC31H28ClFN8O5
Molecular Weight647.07 g/mol
Exact Mass646.19
IUPAC Name4-[[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
XLogP2.81
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.07
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).