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

C30H36F3N3O5S — CID 159494960

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

1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 159494960) has the molecular formula C30H36F3N3O5S and a molecular weight of 607.70 g/mol. Its IUPAC name is 1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 159494960
• Molecular Formula: C30H36F3N3O5S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.23
• IUPAC Name: 1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: O=C(CCC(=O)N1CCC(CC2CCC(O)(c3ncc(C(=O)N4CCOCC4)s3)CC2)C1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H36F3N3O5S/c31-30(32,33)23-3-1-2-22(17-23)24(37)4-5-26(38)36-11-8-21(19-36)16-20-6-9-29(40,10-7-20)28-34-18-25(42-28)27(39)35-12-14-41-15-13-35/h1-3,17-18,20-21,40H,4-16,19H2
• InChIKey: LYQZFOPMOHOLLR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 159494960) is 1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-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-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)N1CCC(CC2CCC(O)(c3ncc(C(=O)N4CCOCC4)s3)CC2)C1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is LYQZFOPMOHOLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O5S/c31-30(32,33)23-3-1-2-22(17-23)24(37)4-5-26(38)36-11-8-21(19-36)16-20-6-9-29(40,10-7-20)28-34-18-25(42-28)27(39)35-12-14-41-15-13-35/h1-3,17-18,20-21,40H,4-16,19H2.

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

1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 607.70 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 159494960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).