3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

C34H35F3N2O4S — CID 159684116

About 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 159684116) has the molecular formula C34H35F3N2O4S and a molecular weight of 624.73 g/mol. Its IUPAC name is 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• PubChem CID: 159684116
• Molecular Formula: C34H35F3N2O4S
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.23
• IUPAC Name: 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• SMILES: Cc1csc(CN(C)C(=O)c2cccc(C(=O)C[C@@H](Cc3ccccc3)[C@H](O)CCCc3cccc(OC(F)(F)F)c3)c2)n1
• InChI: InChI=1S/C34H35F3N2O4S/c1-23-22-44-32(38-23)21-39(2)33(42)27-14-8-13-26(19-27)31(41)20-28(17-24-9-4-3-5-10-24)30(40)16-7-12-25-11-6-15-29(18-25)43-34(35,36)37/h3-6,8-11,13-15,18-19,22,28,30,40H,7,12,16-17,20-21H2,1-2H3/t28-,30-/m1/s1
• InChIKey: MVOMPMOGFUVLAI-PQHLKRTFSA-N
• XLogP: 7.44
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?

The IUPAC name of 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide (CID 159684116) is 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide.

What is the SMILES notation for 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?

The canonical SMILES for 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)C[C@@H](Cc3ccccc3)[C@H](O)CCCc3cccc(OC(F)(F)F)c3)c2)n1.

What is the InChIKey of 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?

The InChIKey is MVOMPMOGFUVLAI-PQHLKRTFSA-N. The full InChI is InChI=1S/C34H35F3N2O4S/c1-23-22-44-32(38-23)21-39(2)33(42)27-14-8-13-26(19-27)31(41)20-28(17-24-9-4-3-5-10-24)30(40)16-7-12-25-11-6-15-29(18-25)43-34(35,36)37/h3-6,8-11,13-15,18-19,22,28,30,40H,7,12,16-17,20-21H2,1-2H3/t28-,30-/m1/s1.

What are the key properties of 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?

3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 624.73 g/mol, XLogP of 7.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 159684116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).