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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)C[C@@H](Cc3cccc(F)c3)[C@H](O)C3CCCC3)c2)n1
InChIInChI=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
InChIKeyHYENEKZLTKERLH-UFHPHHKVSA-N
MW508.66 g/mol
LogP5.85
Rot. Bonds10

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 Name3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
PubChem CID147868723
Molecular FormulaC29H33FN2O3S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name3-[(3R,4R)-4-cyclopentyl-3-[(3-fluorophenyl)methyl]-4-hydroxybutanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)C[C@@H](Cc3cccc(F)c3)[C@H](O)C3CCCC3)c2)n1
InChIInChI=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
InChIKeyHYENEKZLTKERLH-UFHPHHKVSA-N
XLogP5.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).

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