7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C26H21F7N4O3S — CID 155510798

About 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 155510798) has the molecular formula C26H21F7N4O3S and a molecular weight of 602.53 g/mol. Its IUPAC name is 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 155510798
• Molecular Formula: C26H21F7N4O3S
• Molecular Weight: 602.53 g/mol
• Exact Mass: 602.12
• IUPAC Name: 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C26H21F7N4O3S/c27-19-10-17-20(37(16-1-2-16)12-18(22(17)38)23(39)40)11-21(19)35-3-5-36(6-4-35)24(41)34-15-8-13(25(28,29)30)7-14(9-15)26(31,32)33/h7-12,16H,1-6H2,(H,34,41)(H,39,40)
• InChIKey: ALIYWNMQZMEUOF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 155510798) is 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c(F)cc2c1=O.

What is the InChIKey of 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ALIYWNMQZMEUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N4O3S/c27-19-10-17-20(37(16-1-2-16)12-18(22(17)38)23(39)40)11-21(19)35-3-5-36(6-4-35)24(41)34-15-8-13(25(28,29)30)7-14(9-15)26(31,32)33/h7-12,16H,1-6H2,(H,34,41)(H,39,40).

What are the key properties of 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 602.53 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155510798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).