7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide

C29H32ClF2N3O4 — CID 165007868

About 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide

7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide (PubChem CID 165007868) has the molecular formula C29H32ClF2N3O4 and a molecular weight of 560.04 g/mol. Its IUPAC name is 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 165007868
• Molecular Formula: C29H32ClF2N3O4
• Molecular Weight: 560.04 g/mol
• Exact Mass: 559.20
• IUPAC Name: 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide
• SMILES: Cc1ccc(OCC(O)CN2CCC(NC(=O)c3cn(C4CCC4)c4cc(Cl)c(F)cc4c3=O)CC2)cc1F
• InChI: InChI=1S/C29H32ClF2N3O4/c1-17-5-6-21(11-25(17)31)39-16-20(36)14-34-9-7-18(8-10-34)33-29(38)23-15-35(19-3-2-4-19)27-13-24(30)26(32)12-22(27)28(23)37/h5-6,11-13,15,18-20,36H,2-4,7-10,14,16H2,1H3,(H,33,38)
• InChIKey: DWAWSFYHRIYGAL-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide (CID 165007868) is 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide is Cc1ccc(OCC(O)CN2CCC(NC(=O)c3cn(C4CCC4)c4cc(Cl)c(F)cc4c3=O)CC2)cc1F.

What is the InChIKey of 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide?

The InChIKey is DWAWSFYHRIYGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O4/c1-17-5-6-21(11-25(17)31)39-16-20(36)14-34-9-7-18(8-10-34)33-29(38)23-15-35(19-3-2-4-19)27-13-24(30)26(32)12-22(27)28(23)37/h5-6,11-13,15,18-20,36H,2-4,7-10,14,16H2,1H3,(H,33,38).

What are the key properties of 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide?

7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide has a molecular weight of 560.04 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclobutyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 165007868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).