6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide

C28H29BrClF2N3O2 — CID 142451479

About 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide

6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide (PubChem CID 142451479) has the molecular formula C28H29BrClF2N3O2 and a molecular weight of 592.91 g/mol. Its IUPAC name is 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
• PubChem CID: 142451479
• Molecular Formula: C28H29BrClF2N3O2
• Molecular Weight: 592.91 g/mol
• Exact Mass: 591.11
• IUPAC Name: 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
• SMILES: CC(=O)CCC(CNC(=O)c1c(C)c(N2CCCCC2)nc2ccc(Br)cc12)c1c(Cl)ccc(F)c1F
• InChI: InChI=1S/C28H29BrClF2N3O2/c1-16(36)6-7-18(25-21(30)9-10-22(31)26(25)32)15-33-28(37)24-17(2)27(35-12-4-3-5-13-35)34-23-11-8-19(29)14-20(23)24/h8-11,14,18H,3-7,12-13,15H2,1-2H3,(H,33,37)
• InChIKey: IMWSDJQHQKTGKI-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide?

The IUPAC name of 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide (CID 142451479) is 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide.

What is the SMILES notation for 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide?

The canonical SMILES for 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide is CC(=O)CCC(CNC(=O)c1c(C)c(N2CCCCC2)nc2ccc(Br)cc12)c1c(Cl)ccc(F)c1F.

What is the InChIKey of 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide?

The InChIKey is IMWSDJQHQKTGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClF2N3O2/c1-16(36)6-7-18(25-21(30)9-10-22(31)26(25)32)15-33-28(37)24-17(2)27(35-12-4-3-5-13-35)34-23-11-8-19(29)14-20(23)24/h8-11,14,18H,3-7,12-13,15H2,1-2H3,(H,33,37).

What are the key properties of 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide?

6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide has a molecular weight of 592.91 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide is sourced from PubChem (CID 142451479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).