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

C24H31F3N4O3 — CID 10227655

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

2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10227655) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 10227655
• Molecular Formula: C24H31F3N4O3
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.23
• IUPAC Name: 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(C)(C)O)c(C)c1
• InChI: InChI=1S/C24H31F3N4O3/c1-14-5-6-16(15(2)9-14)11-29-12-20(23(3,4)34)31-21(32)13-30-22(33)18-10-17(24(25,26)27)7-8-19(18)28/h5-10,20,29,34H,11-13,28H2,1-4H3,(H,30,33)(H,31,32)/t20-/m0/s1
• InChIKey: JYRROHIQIKHBEN-FQEVSTJZSA-N
• XLogP: 2.68
• TPSA: 116.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
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)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10227655) is 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(C)(C)O)c(C)c1.

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

The InChIKey is JYRROHIQIKHBEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c1-14-5-6-16(15(2)9-14)11-29-12-20(23(3,4)34)31-21(32)13-30-22(33)18-10-17(24(25,26)27)7-8-19(18)28/h5-10,20,29,34H,11-13,28H2,1-4H3,(H,30,33)(H,31,32)/t20-/m0/s1.

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

2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 480.53 g/mol, XLogP of 2.68, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10227655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).