2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide

C36H44F3N3O5 — CID 87855195

About 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide (PubChem CID 87855195) has the molecular formula C36H44F3N3O5 and a molecular weight of 655.76 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
• PubChem CID: 87855195
• Molecular Formula: C36H44F3N3O5
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.32
• IUPAC Name: 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide
• SMILES: COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(=O)C(F)(F)F)CCC3)cc1
• InChI: InChI=1S/C36H44F3N3O5/c1-44-33-8-3-2-6-29(33)25-45-20-5-21-46-30-13-11-27(12-14-30)31-15-16-40-23-34(31)47-24-26-9-10-28-7-4-18-42(32(28)22-26)19-17-41-35(43)36(37,38)39/h2-3,6,8-14,22,31,34,40H,4-5,7,15-21,23-25H2,1H3,(H,41,43)/t31-,34+/m1/s1
• InChIKey: AMPXPINEWPNXON-FJQKOURKSA-N
• XLogP: 5.77
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide (CID 87855195) is 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(=O)C(F)(F)F)CCC3)cc1.

What is the InChIKey of 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?

The InChIKey is AMPXPINEWPNXON-FJQKOURKSA-N. The full InChI is InChI=1S/C36H44F3N3O5/c1-44-33-8-3-2-6-29(33)25-45-20-5-21-46-30-13-11-27(12-14-30)31-15-16-40-23-34(31)47-24-26-9-10-28-7-4-18-42(32(28)22-26)19-17-41-35(43)36(37,38)39/h2-3,6,8-14,22,31,34,40H,4-5,7,15-21,23-25H2,1H3,(H,41,43)/t31-,34+/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide?

2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide has a molecular weight of 655.76 g/mol, XLogP of 5.77, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[2-[7-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl]acetamide is sourced from PubChem (CID 87855195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).