N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

C28H30F4N2O4 — CID 11444009

About N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide (PubChem CID 11444009) has the molecular formula C28H30F4N2O4 and a molecular weight of 534.55 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
• PubChem CID: 11444009
• Molecular Formula: C28H30F4N2O4
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
• SMILES: C[C@H](Cc1cccc(CC(=O)NCc2cc(C(F)(F)F)ccc2F)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C28H30F4N2O4/c1-17(33-15-26(37)20-5-8-25(36)22(12-20)16-35)9-18-3-2-4-19(10-18)11-27(38)34-14-21-13-23(28(30,31)32)6-7-24(21)29/h2-8,10,12-13,17,26,33,35-37H,9,11,14-16H2,1H3,(H,34,38)/t17-,26+/m1/s1
• InChIKey: SKXGMLMLOXYJKI-QUGAMOGWSA-N
• XLogP: 4.16
• TPSA: 101.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The IUPAC name of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide (CID 11444009) is N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide.

What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2cc(C(F)(F)F)ccc2F)c1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The InChIKey is SKXGMLMLOXYJKI-QUGAMOGWSA-N. The full InChI is InChI=1S/C28H30F4N2O4/c1-17(33-15-26(37)20-5-8-25(36)22(12-20)16-35)9-18-3-2-4-19(10-18)11-27(38)34-14-21-13-23(28(30,31)32)6-7-24(21)29/h2-8,10,12-13,17,26,33,35-37H,9,11,14-16H2,1H3,(H,34,38)/t17-,26+/m1/s1.

What are the key properties of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?

N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide has a molecular weight of 534.55 g/mol, XLogP of 4.16, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 11444009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).