N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide

C42H48F3N3O5 — CID 162533881

About N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 162533881) has the molecular formula C42H48F3N3O5 and a molecular weight of 731.86 g/mol. Its IUPAC name is N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 162533881
• Molecular Formula: C42H48F3N3O5
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.35
• IUPAC Name: N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C42H48F3N3O5/c1-27(2)22-36(48-40(51)32-18-20-33(21-19-32)42(43,44)45)41(52)47-35(24-31-16-9-6-10-17-31)37(49)25-34(23-30-14-7-5-8-15-30)46-38(50)26-53-39-28(3)12-11-13-29(39)4/h5-21,27,34-37,49H,22-26H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,35-,36?,37?/m1/s1
• InChIKey: IUUPRWSYKSNVGV-WTNXRRHYSA-N
• XLogP: 6.75
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide (CID 162533881) is N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide is Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is IUUPRWSYKSNVGV-WTNXRRHYSA-N. The full InChI is InChI=1S/C42H48F3N3O5/c1-27(2)22-36(48-40(51)32-18-20-33(21-19-32)42(43,44)45)41(52)47-35(24-31-16-9-6-10-17-31)37(49)25-34(23-30-14-7-5-8-15-30)46-38(50)26-53-39-28(3)12-11-13-29(39)4/h5-21,27,34-37,49H,22-26H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,35-,36?,37?/m1/s1.

What are the key properties of N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide?

N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 731.86 g/mol, XLogP of 6.75, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162533881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).