4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide

C29H32Cl2F2N2O3 — CID 57487625

About 4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide

4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide (PubChem CID 57487625) has the molecular formula C29H32Cl2F2N2O3 and a molecular weight of 565.49 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide
• PubChem CID: 57487625
• Molecular Formula: C29H32Cl2F2N2O3
• Molecular Weight: 565.49 g/mol
• Exact Mass: 564.18
• IUPAC Name: 4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C29H32Cl2F2N2O3/c1-2-19-5-3-6-20(11-19)17-34-18-27(36)26(14-21-12-23(32)16-24(33)13-21)35-29(37)7-4-10-38-28-9-8-22(30)15-25(28)31/h3,5-6,8-9,11-13,15-16,26-27,34,36H,2,4,7,10,14,17-18H2,1H3,(H,35,37)/t26-,27-/m0/s1
• InChIKey: OUFOHOXGMHSBBL-SVBPBHIXSA-N
• XLogP: 5.87
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide (CID 57487625) is 4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide.

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

The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1.

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

The InChIKey is OUFOHOXGMHSBBL-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H32Cl2F2N2O3/c1-2-19-5-3-6-20(11-19)17-34-18-27(36)26(14-21-12-23(32)16-24(33)13-21)35-29(37)7-4-10-38-28-9-8-22(30)15-25(28)31/h3,5-6,8-9,11-13,15-16,26-27,34,36H,2,4,7,10,14,17-18H2,1H3,(H,35,37)/t26-,27-/m0/s1.

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

4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide has a molecular weight of 565.49 g/mol, XLogP of 5.87, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide is sourced from PubChem (CID 57487625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).