1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C27H27F4N5O5 — CID 166630875

IUPAC1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H27F4N5O5/c28-21-13-18-23(35(17-3-4-17)15-19(25(18)37)26(38)39)14-24(21)34-10-8-33(9-11-34)7-1-6-32-16-2-5-22(36(40)41)20(12-16)27(29,30)31/h2,5,12-15,17,32H,1,3-4,6-11H2,(H,38,39)
InChIKeyZZINTKDXKGOHBI-UHFFFAOYSA-N
MW577.54 g/mol
LogP4.72
Rot. Bonds9

About 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 166630875) has the molecular formula C27H27F4N5O5 and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID166630875
Molecular FormulaC27H27F4N5O5
Molecular Weight577.54 g/mol
Exact Mass577.19
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H27F4N5O5/c28-21-13-18-23(35(17-3-4-17)15-19(25(18)37)26(38)39)14-24(21)34-10-8-33(9-11-34)7-1-6-32-16-2-5-22(36(40)41)20(12-16)27(29,30)31/h2,5,12-15,17,32H,1,3-4,6-11H2,(H,38,39)
InChIKeyZZINTKDXKGOHBI-UHFFFAOYSA-N
XLogP4.72
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 166630875) is 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZZINTKDXKGOHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O5/c28-21-13-18-23(35(17-3-4-17)15-19(25(18)37)26(38)39)14-24(21)34-10-8-33(9-11-34)7-1-6-32-16-2-5-22(36(40)41)20(12-16)27(29,30)31/h2,5,12-15,17,32H,1,3-4,6-11H2,(H,38,39).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 577.54 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[3-[4-nitro-3-(trifluoromethyl)anilino]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 166630875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).