1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C33H40F3N5O4S — CID 159333033

About 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 159333033) has the molecular formula C33H40F3N5O4S and a molecular weight of 659.78 g/mol. Its IUPAC name is 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 159333033
• Molecular Formula: C33H40F3N5O4S
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.28
• IUPAC Name: 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCCCOc1ccc(-c2nc(CC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc1C(F)(F)F
• InChI: InChI=1S/C33H40F3N5O4S/c1-3-4-15-45-27-9-8-23(16-24(27)33(34,35)36)31-28(20-41-12-6-5-7-21(41)2)46-30(39-31)17-26(42)25-18-38-29(19-37-25)40-13-10-22(11-14-40)32(43)44/h8-9,16,18-19,21-22H,3-7,10-15,17,20H2,1-2H3,(H,43,44)/t21-/m1/s1
• InChIKey: QNWSMUSVAKNBST-OAQYLSRUSA-N
• XLogP: 6.90
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 159333033) is 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCCCOc1ccc(-c2nc(CC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc1C(F)(F)F.

What is the InChIKey of 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is QNWSMUSVAKNBST-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H40F3N5O4S/c1-3-4-15-45-27-9-8-23(16-24(27)33(34,35)36)31-28(20-41-12-6-5-7-21(41)2)46-30(39-31)17-26(42)25-18-38-29(19-37-25)40-13-10-22(11-14-40)32(43)44/h8-9,16,18-19,21-22H,3-7,10-15,17,20H2,1-2H3,(H,43,44)/t21-/m1/s1.

What are the key properties of 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 659.78 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[4-butoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159333033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).