[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol

C29H31ClF2N2O2 — CID 22470241

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol (PubChem CID 22470241) has the molecular formula C29H31ClF2N2O2 and a molecular weight of 513.03 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol
• PubChem CID: 22470241
• Molecular Formula: C29H31ClF2N2O2
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.20
• IUPAC Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CC#Cc4ccc(C)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H31ClF2N2O2/c1-20-5-6-21(16-26(20)32)4-3-13-34-14-11-29(19-35,12-15-34)10-9-25(31)28-23-17-22(36-2)7-8-27(23)33-18-24(28)30/h5-8,16-18,25,35H,9-15,19H2,1-2H3
• InChIKey: TVQWUGLGLVHMJI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	6.26
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 [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol (CID 22470241) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol.

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

The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CC#Cc4ccc(C)c(F)c4)CC3)c2c1.

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

The InChIKey is TVQWUGLGLVHMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N2O2/c1-20-5-6-21(16-26(20)32)4-3-13-34-14-11-29(19-35,12-15-34)10-9-25(31)28-23-17-22(36-2)7-8-27(23)33-18-24(28)30/h5-8,16-18,25,35H,9-15,19H2,1-2H3.

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

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol has a molecular weight of 513.03 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3-fluoro-4-methylphenyl)prop-2-ynyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).