[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

C28H27ClF4N2O2 — CID 22468733

About [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (PubChem CID 22468733) has the molecular formula C28H27ClF4N2O2 and a molecular weight of 534.98 g/mol. Its IUPAC name is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• PubChem CID: 22468733
• Molecular Formula: C28H27ClF4N2O2
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.17
• IUPAC Name: [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H27ClF4N2O2/c1-37-19-4-5-25-20(15-19)26(21(29)16-34-25)22(30)6-7-28(17-36)8-11-35(12-9-28)10-2-3-18-13-23(31)27(33)24(32)14-18/h4-5,13-16,22,36H,6-12,17H2,1H3
• InChIKey: JZMVZHNLHJMEMX-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol (CID 22468733) is [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)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-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(C(F)CCC3(CO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

The InChIKey is JZMVZHNLHJMEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF4N2O2/c1-37-19-4-5-25-20(15-19)26(21(29)16-34-25)22(30)6-7-28(17-36)8-11-35(12-9-28)10-2-3-18-13-23(31)27(33)24(32)14-18/h4-5,13-16,22,36H,6-12,17H2,1H3.

What are the key properties of [4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol?

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol has a molecular weight of 534.98 g/mol, XLogP of 6.23, 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-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22468733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).