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

C28H29BrClF2N3O2 — CID 142451479

IUPAC6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
SMILESCC(=O)CCC(CNC(=O)c1c(C)c(N2CCCCC2)nc2ccc(Br)cc12)c1c(Cl)ccc(F)c1F
InChIInChI=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)
InChIKeyIMWSDJQHQKTGKI-UHFFFAOYSA-N
MW592.91 g/mol
LogP7.11
Rot. Bonds8

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 Name6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
PubChem CID142451479
Molecular FormulaC28H29BrClF2N3O2
Molecular Weight592.91 g/mol
Exact Mass591.11
IUPAC Name6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
SMILESCC(=O)CCC(CNC(=O)c1c(C)c(N2CCCCC2)nc2ccc(Br)cc12)c1c(Cl)ccc(F)c1F
InChIInChI=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)
InChIKeyIMWSDJQHQKTGKI-UHFFFAOYSA-N
XLogP7.11
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).