[1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol

C29H37F3N4O2 — CID 20796727

About [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol

[1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol (PubChem CID 20796727) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol
• PubChem CID: 20796727
• Molecular Formula: C29H37F3N4O2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H37F3N4O2/c1-35(2)27-18-34-26-5-4-23(38-3)17-24(26)28(27)25(32)6-7-29(19-37)8-11-36(12-9-29)13-10-33-22-15-20(30)14-21(31)16-22/h4-5,14-18,25,33,37H,6-13,19H2,1-3H3/t25-/m1/s1
• InChIKey: ZYSONMYJQIVOHB-RUZDIDTESA-N
• XLogP: 5.57
• TPSA: 60.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol?

The IUPAC name of [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol (CID 20796727) is [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol.

What is the SMILES notation for [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol?

The canonical SMILES for [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol is COc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.

What is the InChIKey of [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol?

The InChIKey is ZYSONMYJQIVOHB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-35(2)27-18-34-26-5-4-23(38-3)17-24(26)28(27)25(32)6-7-29(19-37)8-11-36(12-9-29)13-10-33-22-15-20(30)14-21(31)16-22/h4-5,14-18,25,33,37H,6-13,19H2,1-3H3/t25-/m1/s1.

What are the key properties of [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol?

[1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol has a molecular weight of 530.64 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).