N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide

C30H48F2N4O4 — CID 142191660

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide (PubChem CID 142191660) has the molecular formula C30H48F2N4O4 and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide
• PubChem CID: 142191660
• Molecular Formula: C30H48F2N4O4
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.36
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide
• SMILES: CCCCC(O)CCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(CC)c1.CN.CNC=O
• InChI: InChI=1S/C27H38F2N2O3.C2H5NO.CH5N/c1-3-5-9-24(32)10-11-27(34)31-25(15-21-13-22(28)16-23(29)14-21)26(33)18-30-17-20-8-6-7-19(4-2)12-20;1-3-2-4;1-2/h6-8,12-14,16,24-26,30,32-33H,3-5,9-11,15,17-18H2,1-2H3,(H,31,34);2H,1H3,(H,3,4);2H2,1H3
• InChIKey: WDASBWKAIFZOEV-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 136.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide (CID 142191660) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide is CCCCC(O)CCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cccc(CC)c1.CN.CNC=O.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide?

The InChIKey is WDASBWKAIFZOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N2O3.C2H5NO.CH5N/c1-3-5-9-24(32)10-11-27(34)31-25(15-21-13-22(28)16-23(29)14-21)26(33)18-30-17-20-8-6-7-19(4-2)12-20;1-3-2-4;1-2/h6-8,12-14,16,24-26,30,32-33H,3-5,9-11,15,17-18H2,1-2H3,(H,31,34);2H,1H3,(H,3,4);2H2,1H3.

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide has a molecular weight of 566.73 g/mol, XLogP of 2.97, 16 rotatable bonds, 6 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]-4-hydroxyoctanamide;methanamine;N-methylformamide is sourced from PubChem (CID 142191660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).