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

C29H32F4N2O4 — CID 11364844

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

N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide (PubChem CID 11364844) has the molecular formula C29H32F4N2O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide
• PubChem CID: 11364844
• Molecular Formula: C29H32F4N2O4
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide
• SMILES: C[C@H](Cc1cccc(CCC(=O)NCc2cc(C(F)(F)F)ccc2F)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C29H32F4N2O4/c1-18(34-16-27(38)21-6-9-26(37)23(13-21)17-36)11-20-4-2-3-19(12-20)5-10-28(39)35-15-22-14-24(29(31,32)33)7-8-25(22)30/h2-4,6-9,12-14,18,27,34,36-38H,5,10-11,15-17H2,1H3,(H,35,39)/t18-,27+/m1/s1
• InChIKey: ZMONOLIIBIYTLH-CLYVBNDRSA-N
• XLogP: 4.55
• TPSA: 101.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	4.55
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]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide?

The IUPAC name of N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide (CID 11364844) is N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide.

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

The canonical SMILES for N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide is C[C@H](Cc1cccc(CCC(=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]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide?

The InChIKey is ZMONOLIIBIYTLH-CLYVBNDRSA-N. The full InChI is InChI=1S/C29H32F4N2O4/c1-18(34-16-27(38)21-6-9-26(37)23(13-21)17-36)11-20-4-2-3-19(12-20)5-10-28(39)35-15-22-14-24(29(31,32)33)7-8-25(22)30/h2-4,6-9,12-14,18,27,34,36-38H,5,10-11,15-17H2,1H3,(H,35,39)/t18-,27+/m1/s1.

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

N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide has a molecular weight of 548.58 g/mol, XLogP of 4.55, 12 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]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide is sourced from PubChem (CID 11364844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).