[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol

C28H29Cl2FN2O2 — CID 22468522

About [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol

[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol (PubChem CID 22468522) has the molecular formula C28H29Cl2FN2O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
• PubChem CID: 22468522
• Molecular Formula: C28H29Cl2FN2O2
• Molecular Weight: 515.46 g/mol
• Exact Mass: 514.16
• IUPAC Name: [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1
• InChI: InChI=1S/C28H29Cl2FN2O2/c1-35-21-7-9-27-23(17-21)22(25(30)18-32-27)5-2-10-28(19-34)11-14-33(15-12-28)13-3-4-20-6-8-26(31)24(29)16-20/h6-9,16-18,34H,2,5,10-15,19H2,1H3
• InChIKey: VTUNGKVEFYWVJD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol (CID 22468522) is [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol.

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

The canonical SMILES for [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1.

What is the InChIKey of [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?

The InChIKey is VTUNGKVEFYWVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O2/c1-35-21-7-9-27-23(17-21)22(25(30)18-32-27)5-2-10-28(19-34)11-14-33(15-12-28)13-3-4-20-6-8-26(31)24(29)16-20/h6-9,16-18,34H,2,5,10-15,19H2,1H3.

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

[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol has a molecular weight of 515.46 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22468522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).