3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol

C28H29Cl2FN2O3 — CID 22470245

About 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol

3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 22470245) has the molecular formula C28H29Cl2FN2O3 and a molecular weight of 531.46 g/mol. Its IUPAC name is 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

• Compound Name: 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol
• PubChem CID: 22470245
• Molecular Formula: C28H29Cl2FN2O3
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.15
• IUPAC Name: 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CC#Cc4cc(F)cc(Cl)c4)CC3)c2c1
• InChI: InChI=1S/C28H29Cl2FN2O3/c1-36-22-4-5-25-23(16-22)27(24(30)17-32-25)26(35)6-7-28(18-34)8-11-33(12-9-28)10-2-3-19-13-20(29)15-21(31)14-19/h4-5,13-17,26,34-35H,6-12,18H2,1H3
• InChIKey: JTDKYKDPGVVQSW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol?

The IUPAC name of 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol (CID 22470245) is 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol.

What is the SMILES notation for 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol?

The canonical SMILES for 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CC#Cc4cc(F)cc(Cl)c4)CC3)c2c1.

What is the InChIKey of 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol?

The InChIKey is JTDKYKDPGVVQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O3/c1-36-22-4-5-25-23(16-22)27(24(30)17-32-25)26(35)6-7-28(18-34)8-11-33(12-9-28)10-2-3-19-13-20(29)15-21(31)14-19/h4-5,13-17,26,34-35H,6-12,18H2,1H3.

What are the key properties of 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol?

3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 531.46 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 22470245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).