N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide

C34H34F2N2O4 — CID 68609709

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide (PubChem CID 68609709) has the molecular formula C34H34F2N2O4 and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
• PubChem CID: 68609709
• Molecular Formula: C34H34F2N2O4
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
• SMILES: COc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)c3ccc(C)cc3)c2)c1
• InChI: InChI=1S/C34H34F2N2O4/c1-21-7-9-25(10-8-21)33(40)26-11-22(2)12-27(17-26)34(41)38-31(16-24-13-28(35)18-29(36)14-24)32(39)20-37-19-23-5-4-6-30(15-23)42-3/h4-15,17-18,31-32,37,39H,16,19-20H2,1-3H3,(H,38,41)/t31-,32-/m0/s1
• InChIKey: CVYHLGXVFHJKDF-ACHIHNKUSA-N
• XLogP: 5.31
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide (CID 68609709) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide.

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

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide is COc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)c3ccc(C)cc3)c2)c1.

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

The InChIKey is CVYHLGXVFHJKDF-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H34F2N2O4/c1-21-7-9-25(10-8-21)33(40)26-11-22(2)12-27(17-26)34(41)38-31(16-24-13-28(35)18-29(36)14-24)32(39)20-37-19-23-5-4-6-30(15-23)42-3/h4-15,17-18,31-32,37,39H,16,19-20H2,1-3H3,(H,38,41)/t31-,32-/m0/s1.

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide has a molecular weight of 572.65 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide is sourced from PubChem (CID 68609709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).