1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H25F4N5O5 — CID 166632266

IUPAC1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C26H25F4N5O5/c27-20-12-17-22(34(16-2-3-16)14-18(24(17)36)25(37)38)13-23(20)33-9-7-32(8-10-33)6-5-31-15-1-4-21(35(39)40)19(11-15)26(28,29)30/h1,4,11-14,16,31H,2-3,5-10H2,(H,37,38)
InChIKeyFPGSIIXNJWJWPZ-UHFFFAOYSA-N
MW563.51 g/mol
LogP4.33
Rot. Bonds8

About 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 166632266) has the molecular formula C26H25F4N5O5 and a molecular weight of 563.51 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID166632266
Molecular FormulaC26H25F4N5O5
Molecular Weight563.51 g/mol
Exact Mass563.18
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C26H25F4N5O5/c27-20-12-17-22(34(16-2-3-16)14-18(24(17)36)25(37)38)13-23(20)33-9-7-32(8-10-33)6-5-31-15-1-4-21(35(39)40)19(11-15)26(28,29)30/h1,4,11-14,16,31H,2-3,5-10H2,(H,37,38)
InChIKeyFPGSIIXNJWJWPZ-UHFFFAOYSA-N
XLogP4.33
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 166632266) is 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCNc4ccc([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-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FPGSIIXNJWJWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O5/c27-20-12-17-22(34(16-2-3-16)14-18(24(17)36)25(37)38)13-23(20)33-9-7-32(8-10-33)6-5-31-15-1-4-21(35(39)40)19(11-15)26(28,29)30/h1,4,11-14,16,31H,2-3,5-10H2,(H,37,38).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 563.51 g/mol, XLogP of 4.33, 8 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-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 166632266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).