[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol

C32H40F4N4O3 — CID 22471278

About [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol

[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol (PubChem CID 22471278) has the molecular formula C32H40F4N4O3 and a molecular weight of 604.69 g/mol. Its IUPAC name is [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
• PubChem CID: 22471278
• Molecular Formula: C32H40F4N4O3
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.30
• IUPAC Name: [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(CO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C32H40F4N4O3/c1-42-24-2-3-29-25(18-24)30(22(19-38-29)20-40-12-14-43-15-13-40)26(34)4-5-32(21-41)6-9-39(10-7-32)11-8-37-31-27(35)16-23(33)17-28(31)36/h2-3,16-19,26,37,41H,4-15,20-21H2,1H3
• InChIKey: UGBGIJVTQCGZRL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 70.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol (CID 22471278) is [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol is COc1ccc2ncc(CN3CCOCC3)c(C(F)CCC3(CO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1.

What is the InChIKey of [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol?

The InChIKey is UGBGIJVTQCGZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N4O3/c1-42-24-2-3-29-25(18-24)30(22(19-38-29)20-40-12-14-43-15-13-40)26(34)4-5-32(21-41)6-9-39(10-7-32)11-8-37-31-27(35)16-23(33)17-28(31)36/h2-3,16-19,26,37,41H,4-15,20-21H2,1H3.

What are the key properties of [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol?

[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol has a molecular weight of 604.69 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22471278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).