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

C29H29F2N3O3 — CID 21086796

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide (PubChem CID 21086796) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
• PubChem CID: 21086796
• Molecular Formula: C29H29F2N3O3
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(-c3ncco3)cc2)c1
• InChI: InChI=1S/C29H29F2N3O3/c1-2-19-4-3-5-20(12-19)17-32-18-27(35)26(15-21-13-24(30)16-25(31)14-21)34-28(36)22-6-8-23(9-7-22)29-33-10-11-37-29/h3-14,16,26-27,32,35H,2,15,17-18H2,1H3,(H,34,36)
• InChIKey: QJSABXNTQMERCJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 87.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide (CID 21086796) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(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]-4-(1,3-oxazol-2-yl)benzamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(-c3ncco3)cc2)c1.

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

The InChIKey is QJSABXNTQMERCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-2-19-4-3-5-20(12-19)17-32-18-27(35)26(15-21-13-24(30)16-25(31)14-21)34-28(36)22-6-8-23(9-7-22)29-33-10-11-37-29/h3-14,16,26-27,32,35H,2,15,17-18H2,1H3,(H,34,36).

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide has a molecular weight of 505.57 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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]-4-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 21086796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).