N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide

C33H32F2N4O3 — CID 68610396

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide (PubChem CID 68610396) has the molecular formula C33H32F2N4O3 and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide
• PubChem CID: 68610396
• Molecular Formula: C33H32F2N4O3
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccc3oc(-c4ccncc4)nc3c2)c1
• InChI: InChI=1S/C33H32F2N4O3/c1-2-21-4-3-5-23(12-21)19-37-20-30(40)28(16-24-13-26(34)18-27(35)14-24)38-32(41)17-22-6-7-31-29(15-22)39-33(42-31)25-8-10-36-11-9-25/h3-15,18,28,30,37,40H,2,16-17,19-20H2,1H3,(H,38,41)/t28-,30-/m0/s1
• InChIKey: RTCQCEFDWFZCFE-JDXGNMNLSA-N
• XLogP: 5.15
• TPSA: 100.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide (CID 68610396) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2ccc3oc(-c4ccncc4)nc3c2)c1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide?

The InChIKey is RTCQCEFDWFZCFE-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H32F2N4O3/c1-2-21-4-3-5-23(12-21)19-37-20-30(40)28(16-24-13-26(34)18-27(35)14-24)38-32(41)17-22-6-7-31-29(15-22)39-33(42-31)25-8-10-36-11-9-25/h3-15,18,28,30,37,40H,2,16-17,19-20H2,1H3,(H,38,41)/t28-,30-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide has a molecular weight of 570.64 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 68610396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).