1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H34F4N6O4S — CID 118630425

About 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630425) has the molecular formula C29H34F4N6O4S and a molecular weight of 638.69 g/mol. Its IUPAC name is 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118630425
• Molecular Formula: C29H34F4N6O4S
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.23
• IUPAC Name: 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COCCN(Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1)CC(C)C
• InChI: InChI=1S/C29H34F4N6O4S/c1-17(2)15-38(8-9-43-3)16-23-25(19-10-20(29(31,32)33)12-21(30)11-19)36-28(44-23)37-26(40)22-13-35-24(14-34-22)39-6-4-18(5-7-39)27(41)42/h10-14,17-18H,4-9,15-16H2,1-3H3,(H,41,42)(H,36,37,40)
• InChIKey: SWKVIFSNKMINHD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630425) is 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COCCN(Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1)CC(C)C.

What is the InChIKey of 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is SWKVIFSNKMINHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N6O4S/c1-17(2)15-38(8-9-43-3)16-23-25(19-10-20(29(31,32)33)12-21(30)11-19)36-28(44-23)37-26(40)22-13-35-24(14-34-22)39-6-4-18(5-7-39)27(41)42/h10-14,17-18H,4-9,15-16H2,1-3H3,(H,41,42)(H,36,37,40).

What are the key properties of 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 638.69 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).