2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C37H34F4N4O10 — CID 10327841

IUPAC2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)cc2c(OC(C(=O)O)c3ccccc3)cc(C(=O)NCCC(C(=O)O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C35H33FN4O8.C2HF3O2/c1-21-18-24(36)19-26-28(48-30(35(46)47)22-8-4-2-5-9-22)20-27(38-29(21)26)31(41)37-13-12-25(34(44)45)33(43)40-16-14-39(15-17-40)32(42)23-10-6-3-7-11-23;3-2(4,5)1(6)7/h2-11,18-20,25,30H,12-17H2,1H3,(H,37,41)(H,44,45)(H,46,47);(H,6,7)
InChIKeyCYDQHWUEGIOCCJ-UHFFFAOYSA-N
MW770.69 g/mol
LogP4.33
Rot. Bonds11

About 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10327841) has the molecular formula C37H34F4N4O10 and a molecular weight of 770.69 g/mol. Its IUPAC name is 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10327841
Molecular FormulaC37H34F4N4O10
Molecular Weight770.69 g/mol
Exact Mass770.22
IUPAC Name2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)cc2c(OC(C(=O)O)c3ccccc3)cc(C(=O)NCCC(C(=O)O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C35H33FN4O8.C2HF3O2/c1-21-18-24(36)19-26-28(48-30(35(46)47)22-8-4-2-5-9-22)20-27(38-29(21)26)31(41)37-13-12-25(34(44)45)33(43)40-16-14-39(15-17-40)32(42)23-10-6-3-7-11-23;3-2(4,5)1(6)7/h2-11,18-20,25,30H,12-17H2,1H3,(H,37,41)(H,44,45)(H,46,47);(H,6,7)
InChIKeyCYDQHWUEGIOCCJ-UHFFFAOYSA-N
XLogP4.33
TPSA203.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.69
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 10327841) is 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(F)cc2c(OC(C(=O)O)c3ccccc3)cc(C(=O)NCCC(C(=O)O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CYDQHWUEGIOCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O8.C2HF3O2/c1-21-18-24(36)19-26-28(48-30(35(46)47)22-8-4-2-5-9-22)20-27(38-29(21)26)31(41)37-13-12-25(34(44)45)33(43)40-16-14-39(15-17-40)32(42)23-10-6-3-7-11-23;3-2(4,5)1(6)7/h2-11,18-20,25,30H,12-17H2,1H3,(H,37,41)(H,44,45)(H,46,47);(H,6,7).
What are the key properties of 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 770.69 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10327841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).