1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C26H31F3N2O3S — CID 159604342

About 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 159604342) has the molecular formula C26H31F3N2O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 159604342
• Molecular Formula: C26H31F3N2O3S
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.20
• IUPAC Name: 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1ncc(C2(O)CCC(CC3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
• InChI: InChI=1S/C26H31F3N2O3S/c1-17-30-15-23(35-17)25(34)10-7-18(8-11-25)13-19-9-12-31(16-19)24(33)6-5-22(32)20-3-2-4-21(14-20)26(27,28)29/h2-4,14-15,18-19,34H,5-13,16H2,1H3
• InChIKey: MLWQOCWOYJWLMN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The IUPAC name of 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 159604342) is 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ncc(C2(O)CCC(CC3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1.

What is the InChIKey of 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is MLWQOCWOYJWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3S/c1-17-30-15-23(35-17)25(34)10-7-18(8-11-25)13-19-9-12-31(16-19)24(33)6-5-22(32)20-3-2-4-21(14-20)26(27,28)29/h2-4,14-15,18-19,34H,5-13,16H2,1H3.

What are the key properties of 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 508.61 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 159604342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).