7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide

C26H25ClF4N4O4 — CID 155401502

About 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide

7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide (PubChem CID 155401502) has the molecular formula C26H25ClF4N4O4 and a molecular weight of 568.96 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 155401502
• Molecular Formula: C26H25ClF4N4O4
• Molecular Weight: 568.96 g/mol
• Exact Mass: 568.15
• IUPAC Name: 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide
• SMILES: O=C(NN1CCN(CC(O)c2ccc(OC(F)(F)F)cc2)CC1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
• InChI: InChI=1S/C26H25ClF4N4O4/c27-20-12-22-18(11-21(20)28)24(37)19(13-35(22)16-3-4-16)25(38)32-34-9-7-33(8-10-34)14-23(36)15-1-5-17(6-2-15)39-26(29,30)31/h1-2,5-6,11-13,16,23,36H,3-4,7-10,14H2,(H,32,38)
• InChIKey: XJCASWUEOHFEBN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.96
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide (CID 155401502) is 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide is O=C(NN1CCN(CC(O)c2ccc(OC(F)(F)F)cc2)CC1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide?

The InChIKey is XJCASWUEOHFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N4O4/c27-20-12-22-18(11-21(20)28)24(37)19(13-35(22)16-3-4-16)25(38)32-34-9-7-33(8-10-34)14-23(36)15-1-5-17(6-2-15)39-26(29,30)31/h1-2,5-6,11-13,16,23,36H,3-4,7-10,14H2,(H,32,38).

What are the key properties of 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide?

7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide has a molecular weight of 568.96 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155401502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).