2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide

C25H23Cl2FN2O5 — CID 138490789

About 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide

2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide (PubChem CID 138490789) has the molecular formula C25H23Cl2FN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
• PubChem CID: 138490789
• Molecular Formula: C25H23Cl2FN2O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.10
• IUPAC Name: 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
• SMILES: CC(Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCC[C@H](NC(=O)CCl)C1
• InChI: InChI=1S/C25H23Cl2FN2O5/c1-14(25(33)30-8-2-3-16(13-30)29-23(31)12-26)34-17-5-7-19-20(11-24(32)35-22(19)10-17)18-6-4-15(28)9-21(18)27/h4-7,9-11,14,16H,2-3,8,12-13H2,1H3,(H,29,31)/t14?,16-/m0/s1
• InChIKey: SHPOCAAVYDIFFX-WMCAAGNKSA-N
• XLogP: 4.37
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide?

The IUPAC name of 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide (CID 138490789) is 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide.

What is the SMILES notation for 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide?

The canonical SMILES for 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide is CC(Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCC[C@H](NC(=O)CCl)C1.

What is the InChIKey of 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide?

The InChIKey is SHPOCAAVYDIFFX-WMCAAGNKSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O5/c1-14(25(33)30-8-2-3-16(13-30)29-23(31)12-26)34-17-5-7-19-20(11-24(32)35-22(19)10-17)18-6-4-15(28)9-21(18)27/h4-7,9-11,14,16H,2-3,8,12-13H2,1H3,(H,29,31)/t14?,16-/m0/s1.

What are the key properties of 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide?

2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide has a molecular weight of 521.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 138490789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).