7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H22F5N3O5 — CID 68688194

About 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68688194) has the molecular formula C22H22F5N3O5 and a molecular weight of 503.42 g/mol. Its IUPAC name is 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68688194
• Molecular Formula: C22H22F5N3O5
• Molecular Weight: 503.42 g/mol
• Exact Mass: 503.15
• IUPAC Name: 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: NCC(F)=C1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21F2N3O3.C2HF3O2/c21-15-6-13-17(25(12-3-4-12)10-14(19(13)26)20(27)28)7-18(15)24-5-1-2-11(9-24)16(22)8-23;3-2(4,5)1(6)7/h6-7,10,12H,1-5,8-9,23H2,(H,27,28);(H,6,7)
• InChIKey: JQXCCOJEIYWUPO-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 125.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68688194) is 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is NCC(F)=C1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JQXCCOJEIYWUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3.C2HF3O2/c21-15-6-13-17(25(12-3-4-12)10-14(19(13)26)20(27)28)7-18(15)24-5-1-2-11(9-24)16(22)8-23;3-2(4,5)1(6)7/h6-7,10,12H,1-5,8-9,23H2,(H,27,28);(H,6,7).

What are the key properties of 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 503.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68688194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).