2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide

C27H32F3N3O4S — CID 148776846

About 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide

2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 148776846) has the molecular formula C27H32F3N3O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 148776846
• Molecular Formula: C27H32F3N3O4S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)c1cnc(C2(O)CCC(C[C@H]3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
• InChI: InChI=1S/C27H32F3N3O4S/c1-31-24(36)22-15-32-25(38-22)26(37)10-7-17(8-11-26)13-18-9-12-33(16-18)23(35)6-5-21(34)19-3-2-4-20(14-19)27(28,29)30/h2-4,14-15,17-18,37H,5-13,16H2,1H3,(H,31,36)/t17?,18-,26?/m1/s1
• InChIKey: OJNNRNYDAFHDHZ-WYVJCVMXSA-N
• XLogP: 4.80
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide (CID 148776846) is 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(C2(O)CCC(C[C@H]3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1.

What is the InChIKey of 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is OJNNRNYDAFHDHZ-WYVJCVMXSA-N. The full InChI is InChI=1S/C27H32F3N3O4S/c1-31-24(36)22-15-32-25(38-22)26(37)10-7-17(8-11-26)13-18-9-12-33(16-18)23(35)6-5-21(34)19-3-2-4-20(14-19)27(28,29)30/h2-4,14-15,17-18,37H,5-13,16H2,1H3,(H,31,36)/t17?,18-,26?/m1/s1.

What are the key properties of 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide?

2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 551.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 148776846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).