N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide

C30H32F6N2O4 — CID 11284837

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (PubChem CID 11284837) has the molecular formula C30H32F6N2O4 and a molecular weight of 598.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• PubChem CID: 11284837
• Molecular Formula: C30H32F6N2O4
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C30H32F6N2O4/c1-28(2,38-16-26(41)21-6-7-25(40)22(12-21)17-39)14-19-5-3-4-18(8-19)11-27(42)37-15-20-9-23(29(31,32)33)13-24(10-20)30(34,35)36/h3-10,12-13,26,38-41H,11,14-17H2,1-2H3,(H,37,42)/t26-/m0/s1
• InChIKey: KXIPVJDGFFXMAD-SANMLTNESA-N
• XLogP: 5.43
• TPSA: 101.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (CID 11284837) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.

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

The InChIKey is KXIPVJDGFFXMAD-SANMLTNESA-N. The full InChI is InChI=1S/C30H32F6N2O4/c1-28(2,38-16-26(41)21-6-7-25(40)22(12-21)17-39)14-19-5-3-4-18(8-19)11-27(42)37-15-20-9-23(29(31,32)33)13-24(10-20)30(34,35)36/h3-10,12-13,26,38-41H,11,14-17H2,1-2H3,(H,37,42)/t26-/m0/s1.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide has a molecular weight of 598.58 g/mol, XLogP of 5.43, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is sourced from PubChem (CID 11284837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).