N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide

C34H34F2N4O4 — CID 21086715

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 21086715) has the molecular formula C34H34F2N4O4 and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide
• PubChem CID: 21086715
• Molecular Formula: C34H34F2N4O4
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(-c3ncco3)cc(-c3nc(CC)co3)c2)c1
• InChI: InChI=1S/C34H34F2N4O4/c1-3-21-6-5-7-22(10-21)18-37-19-31(41)30(13-23-11-27(35)17-28(36)12-23)40-32(42)24-14-25(33-38-8-9-43-33)16-26(15-24)34-39-29(4-2)20-44-34/h5-12,14-17,20,30-31,37,41H,3-4,13,18-19H2,1-2H3,(H,40,42)/t30-,31+/m0/s1
• InChIKey: HSLSEFRVTNVXMH-IOWSJCHKSA-N
• XLogP: 5.89
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide (CID 21086715) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(-c3ncco3)cc(-c3nc(CC)co3)c2)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide?

The InChIKey is HSLSEFRVTNVXMH-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H34F2N4O4/c1-3-21-6-5-7-22(10-21)18-37-19-31(41)30(13-23-11-27(35)17-28(36)12-23)40-32(42)24-14-25(33-38-8-9-43-33)16-26(15-24)34-39-29(4-2)20-44-34/h5-12,14-17,20,30-31,37,41H,3-4,13,18-19H2,1-2H3,(H,40,42)/t30-,31+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 600.67 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 21086715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).