(2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate

C21H19F5N4O5 — CID 87721509

IUPAC(2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate
SMILESO=C(CC(NC(=O)c1cnc2c(F)cccc2c1N1CCNCC1)C(=O)CF)OC(=O)C(F)(F)F
InChIInChI=1S/C21H19F5N4O5/c22-9-15(31)14(8-16(32)35-20(34)21(24,25)26)29-19(33)12-10-28-17-11(2-1-3-13(17)23)18(12)30-6-4-27-5-7-30/h1-3,10,14,27H,4-9H2,(H,29,33)
InChIKeyBMKODTZARIMTFH-UHFFFAOYSA-N
MW502.40 g/mol
LogP1.44
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate

(2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate (PubChem CID 87721509) has the molecular formula C21H19F5N4O5 and a molecular weight of 502.40 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate
PubChem CID87721509
Molecular FormulaC21H19F5N4O5
Molecular Weight502.40 g/mol
Exact Mass502.13
IUPAC Name(2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate
SMILESO=C(CC(NC(=O)c1cnc2c(F)cccc2c1N1CCNCC1)C(=O)CF)OC(=O)C(F)(F)F
InChIInChI=1S/C21H19F5N4O5/c22-9-15(31)14(8-16(32)35-20(34)21(24,25)26)29-19(33)12-10-28-17-11(2-1-3-13(17)23)18(12)30-6-4-27-5-7-30/h1-3,10,14,27H,4-9H2,(H,29,33)
InChIKeyBMKODTZARIMTFH-UHFFFAOYSA-N
XLogP1.44
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
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 (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate (CID 87721509) is (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate is O=C(CC(NC(=O)c1cnc2c(F)cccc2c1N1CCNCC1)C(=O)CF)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate?
The InChIKey is BMKODTZARIMTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O5/c22-9-15(31)14(8-16(32)35-20(34)21(24,25)26)29-19(33)12-10-28-17-11(2-1-3-13(17)23)18(12)30-6-4-27-5-7-30/h1-3,10,14,27H,4-9H2,(H,29,33).
What are the key properties of (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate?
(2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate has a molecular weight of 502.40 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-fluoro-3-[(8-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoate is sourced from PubChem (CID 87721509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).