2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C26H35F3N4O3 — CID 10207639

About 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10207639) has the molecular formula C26H35F3N4O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 10207639
• Molecular Formula: C26H35F3N4O3
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.27
• IUPAC Name: 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• SMILES: CCC[C@H](OC)C(CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
• InChI: InChI=1S/C26H35F3N4O3/c1-5-6-23(36-4)22(14-31-13-18-8-7-16(2)11-17(18)3)33-24(34)15-32-25(35)20-12-19(26(27,28)29)9-10-21(20)30/h7-12,22-23,31H,5-6,13-15,30H2,1-4H3,(H,32,35)(H,33,34)/t22?,23-/m0/s1
• InChIKey: KLPGONLPFCFALU-WCSIJFPASA-N
• XLogP: 3.72
• TPSA: 105.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10207639) is 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCC[C@H](OC)C(CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N.

What is the InChIKey of 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The InChIKey is KLPGONLPFCFALU-WCSIJFPASA-N. The full InChI is InChI=1S/C26H35F3N4O3/c1-5-6-23(36-4)22(14-31-13-18-8-7-16(2)11-17(18)3)33-24(34)15-32-25(35)20-12-19(26(27,28)29)9-10-21(20)30/h7-12,22-23,31H,5-6,13-15,30H2,1-4H3,(H,32,35)(H,33,34)/t22?,23-/m0/s1.

What are the key properties of 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 508.59 g/mol, XLogP of 3.72, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-methoxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10207639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).