1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride

C54H75Cl3F2N6O10S2 — CID 165096702

About 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride

1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride (PubChem CID 165096702) has the molecular formula C54H75Cl3F2N6O10S2 and a molecular weight of 1176.71 g/mol. Its IUPAC name is 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride.

Molecular Properties

• Compound Name: 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride
• PubChem CID: 165096702
• Molecular Formula: C54H75Cl3F2N6O10S2
• Molecular Weight: 1176.71 g/mol
• Exact Mass: 1174.40
• IUPAC Name: 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride
• SMILES: CS(=O)(=O)Cl.CS(=O)(=O)OCCCCCCC(=O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.O=C(CCCCCCO)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F
• InChI: InChI=1S/C27H37ClFN3O5S.C26H35ClFN3O3.CH3ClO2S/c1-38(34,35)37-16-5-3-2-4-8-24(33)17-22-9-10-25(18-26(22)29)36-15-6-7-21-11-13-32(14-12-21)27-30-19-23(28)20-31-27;27-22-18-29-26(30-19-22)31-12-10-20(11-13-31)6-5-15-34-24-9-8-21(25(28)17-24)16-23(33)7-3-1-2-4-14-32;1-5(2,3)4/h9-10,18-21H,2-8,11-17H2,1H3;8-9,17-20,32H,1-7,10-16H2;1H3
• InChIKey: XQCDQPGKZGEXOZ-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 208.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.71
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride?

The IUPAC name of 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride (CID 165096702) is 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride.

What is the SMILES notation for 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride?

The canonical SMILES for 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride is CS(=O)(=O)Cl.CS(=O)(=O)OCCCCCCC(=O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.O=C(CCCCCCO)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.

What is the InChIKey of 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride?

The InChIKey is XQCDQPGKZGEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN3O5S.C26H35ClFN3O3.CH3ClO2S/c1-38(34,35)37-16-5-3-2-4-8-24(33)17-22-9-10-25(18-26(22)29)36-15-6-7-21-11-13-32(14-12-21)27-30-19-23(28)20-31-27;27-22-18-29-26(30-19-22)31-12-10-20(11-13-31)6-5-15-34-24-9-8-21(25(28)17-24)16-23(33)7-3-1-2-4-14-32;1-5(2,3)4/h9-10,18-21H,2-8,11-17H2,1H3;8-9,17-20,32H,1-7,10-16H2;1H3.

What are the key properties of 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride?

1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride has a molecular weight of 1176.71 g/mol, XLogP of 10.97, 30 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-8-hydroxyoctan-2-one;[8-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-7-oxooctyl] methanesulfonate;methanesulfonyl chloride is sourced from PubChem (CID 165096702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).