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

C30H34F6N6O4S — CID 126550669

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

1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[[butyl(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 126550669) has the molecular formula C30H34F6N6O4S and a molecular weight of 688.70 g/mol. Its IUPAC name is 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[[butyl(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[[butyl(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 126550669
• Molecular Formula: C30H34F6N6O4S
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.23
• IUPAC Name: 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[[butyl(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCCCN(CCOC)Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H34F6N6O4S/c1-3-4-7-41(10-11-46-2)17-23-25(19-12-20(29(31,32)33)14-21(13-19)30(34,35)36)39-28(47-23)40-26(43)22-15-38-24(16-37-22)42-8-5-18(6-9-42)27(44)45/h12-16,18H,3-11,17H2,1-2H3,(H,44,45)(H,39,40,43)
• InChIKey: DYDPILWEPLTDBK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[[butyl(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 126550669) is 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[[butyl(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is DYDPILWEPLTDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N6O4S/c1-3-4-7-41(10-11-46-2)17-23-25(19-12-20(29(31,32)33)14-21(13-19)30(34,35)36)39-28(47-23)40-26(43)22-15-38-24(16-37-22)42-8-5-18(6-9-42)27(44)45/h12-16,18H,3-11,17H2,1-2H3,(H,44,45)(H,39,40,43).

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

1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[[butyl(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 688.70 g/mol, XLogP of 6.44, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[[butyl(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126550669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).