3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

C29H33FN2O3S — CID 147868723

About 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 147868723) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• PubChem CID: 147868723
• Molecular Formula: C29H33FN2O3S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• SMILES: Cc1csc(CN(C)C(=O)c2cccc(C(=O)C[C@@H](Cc3cccc(F)c3)[C@H](O)C3CCCC3)c2)n1
• InChI: InChI=1S/C29H33FN2O3S/c1-19-18-36-27(31-19)17-32(2)29(35)23-11-6-10-22(15-23)26(33)16-24(28(34)21-8-3-4-9-21)13-20-7-5-12-25(30)14-20/h5-7,10-12,14-15,18,21,24,28,34H,3-4,8-9,13,16-17H2,1-2H3/t24-,28-/m1/s1
• InChIKey: HYENEKZLTKERLH-UFHPHHKVSA-N
• XLogP: 5.85
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?

The IUPAC name of 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide (CID 147868723) is 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide.

What is the SMILES notation for 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?

The canonical SMILES for 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)C[C@@H](Cc3cccc(F)c3)[C@H](O)C3CCCC3)c2)n1.

What is the InChIKey of 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?

The InChIKey is HYENEKZLTKERLH-UFHPHHKVSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-19-18-36-27(31-19)17-32(2)29(35)23-11-6-10-22(15-23)26(33)16-24(28(34)21-8-3-4-9-21)13-20-7-5-12-25(30)14-20/h5-7,10-12,14-15,18,21,24,28,34H,3-4,8-9,13,16-17H2,1-2H3/t24-,28-/m1/s1.

What are the key properties of 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?

3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 508.66 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 147868723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).