N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide

C34H36F2N2O4 — CID 21084999

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide (PubChem CID 21084999) has the molecular formula C34H36F2N2O4 and a molecular weight of 574.67 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide
• PubChem CID: 21084999
• Molecular Formula: C34H36F2N2O4
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide
• SMILES: COc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(O)c3ccccc3C)c2)c1
• InChI: InChI=1S/C34H36F2N2O4/c1-21-11-25(33(40)30-10-5-4-7-22(30)2)17-26(12-21)34(41)38-31(16-24-13-27(35)18-28(36)14-24)32(39)20-37-19-23-8-6-9-29(15-23)42-3/h4-15,17-18,31-33,37,39-40H,16,19-20H2,1-3H3,(H,38,41)
• InChIKey: SRJGILCEMCALGW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 90.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide (CID 21084999) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide is COc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(O)c3ccccc3C)c2)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide?

The InChIKey is SRJGILCEMCALGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N2O4/c1-21-11-25(33(40)30-10-5-4-7-22(30)2)17-26(12-21)34(41)38-31(16-24-13-27(35)18-28(36)14-24)32(39)20-37-19-23-8-6-9-29(15-23)42-3/h4-15,17-18,31-33,37,39-40H,16,19-20H2,1-3H3,(H,38,41).

What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide?

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide has a molecular weight of 574.67 g/mol, XLogP of 5.16, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 21084999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).