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

C31H33F2N3O4 — CID 21086710

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide (PubChem CID 21086710) has the molecular formula C31H33F2N3O4 and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide
• PubChem CID: 21086710
• Molecular Formula: C31H33F2N3O4
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3nc(CCO)co3)c2)c1
• InChI: InChI=1S/C31H33F2N3O4/c1-2-20-5-3-6-21(11-20)17-34-18-29(38)28(14-22-12-25(32)16-26(33)13-22)36-30(39)23-7-4-8-24(15-23)31-35-27(9-10-37)19-40-31/h3-8,11-13,15-16,19,28-29,34,37-38H,2,9-10,14,17-18H2,1H3,(H,36,39)
• InChIKey: ZHWUVEKYXJDRHJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 107.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide (CID 21086710) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide.

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

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3nc(CCO)co3)c2)c1.

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

The InChIKey is ZHWUVEKYXJDRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O4/c1-2-20-5-3-6-21(11-20)17-34-18-29(38)28(14-22-12-25(32)16-26(33)13-22)36-30(39)23-7-4-8-24(15-23)31-35-27(9-10-37)19-40-31/h3-8,11-13,15-16,19,28-29,34,37-38H,2,9-10,14,17-18H2,1H3,(H,36,39).

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide has a molecular weight of 549.62 g/mol, XLogP of 4.21, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[4-(2-hydroxyethyl)-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 21086710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).