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

C30H34F3N3O3 — CID 122178127

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

N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 122178127) has the molecular formula C30H34F3N3O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 122178127
• Molecular Formula: C30H34F3N3O3
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.26
• IUPAC Name: N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)CCc2ccccc2)c(C)c1
• InChI: InChI=1S/C30H34F3N3O3/c1-20-11-13-24(21(2)15-20)17-34-18-26(27(37)14-12-22-7-4-3-5-8-22)36-28(38)19-35-29(39)23-9-6-10-25(16-23)30(31,32)33/h3-11,13,15-16,26-27,34,37H,12,14,17-19H2,1-2H3,(H,35,39)(H,36,38)/t26-,27-/m0/s1
• InChIKey: RIFXTQBBKROZDY-SVBPBHIXSA-N
• XLogP: 4.32
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 122178127) is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)CCc2ccccc2)c(C)c1.

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

The InChIKey is RIFXTQBBKROZDY-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34F3N3O3/c1-20-11-13-24(21(2)15-20)17-34-18-26(27(37)14-12-22-7-4-3-5-8-22)36-28(38)19-35-29(39)23-9-6-10-25(16-23)30(31,32)33/h3-11,13,15-16,26-27,34,37H,12,14,17-19H2,1-2H3,(H,35,39)(H,36,38)/t26-,27-/m0/s1.

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

N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 541.61 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-phenylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122178127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).