(3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one

C32H35F3N2O3S — CID 159648031

About (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one

(3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 159648031) has the molecular formula C32H35F3N2O3S and a molecular weight of 584.70 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

• Compound Name: (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one
• PubChem CID: 159648031
• Molecular Formula: C32H35F3N2O3S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.23
• IUPAC Name: (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)C[C@@H](Cc3ccccc3)[C@H](O)C3CCCC3)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C32H35F3N2O3S/c1-20-19-41-30(36-20)27-12-7-13-37(27)31(40)25-15-23(16-26(17-25)32(33,34)35)28(38)18-24(14-21-8-3-2-4-9-21)29(39)22-10-5-6-11-22/h2-4,8-9,15-17,19,22,24,27,29,39H,5-7,10-14,18H2,1H3/t24-,27-,29-/m1/s1
• InChIKey: MREXKNRBNOOWGB-WOEHHYBBSA-N
• XLogP: 7.43
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one?

The IUPAC name of (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one (CID 159648031) is (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one.

What is the SMILES notation for (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one?

The canonical SMILES for (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)C[C@@H](Cc3ccccc3)[C@H](O)C3CCCC3)cc(C(F)(F)F)c2)n1.

What is the InChIKey of (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one?

The InChIKey is MREXKNRBNOOWGB-WOEHHYBBSA-N. The full InChI is InChI=1S/C32H35F3N2O3S/c1-20-19-41-30(36-20)27-12-7-13-37(27)31(40)25-15-23(16-26(17-25)32(33,34)35)28(38)18-24(14-21-8-3-2-4-9-21)29(39)22-10-5-6-11-22/h2-4,8-9,15-17,19,22,24,27,29,39H,5-7,10-14,18H2,1H3/t24-,27-,29-/m1/s1.

What are the key properties of (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one?

(3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 584.70 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-benzyl-4-cyclopentyl-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 159648031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).