(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol

C27H30ClF3N2O3S — CID 20797374

About (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol (PubChem CID 20797374) has the molecular formula C27H30ClF3N2O3S and a molecular weight of 555.06 g/mol. Its IUPAC name is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 20797374
• Molecular Formula: C27H30ClF3N2O3S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.16
• IUPAC Name: (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C27H30ClF3N2O3S/c1-36-17-2-3-23-19(12-17)25(20(28)15-32-23)24(35)4-5-27(16-34)6-8-33(9-7-27)10-11-37-18-13-21(29)26(31)22(30)14-18/h2-3,12-15,24,34-35H,4-11,16H2,1H3/t24-/m1/s1
• InChIKey: SOGHJJOMYLKWGX-XMMPIXPASA-N
• XLogP: 5.99
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol (CID 20797374) is (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol.

What is the SMILES notation for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol?

The InChIKey is SOGHJJOMYLKWGX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30ClF3N2O3S/c1-36-17-2-3-23-19(12-17)25(20(28)15-32-23)24(35)4-5-27(16-34)6-8-33(9-7-27)10-11-37-18-13-21(29)26(31)22(30)14-18/h2-3,12-15,24,34-35H,4-11,16H2,1H3/t24-/m1/s1.

What are the key properties of (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol?

(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol has a molecular weight of 555.06 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).