1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C28H29F5N6O4S — CID 118630364

About 1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630364) has the molecular formula C28H29F5N6O4S and a molecular weight of 640.64 g/mol. Its IUPAC name is 1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118630364
• Molecular Formula: C28H29F5N6O4S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.19
• IUPAC Name: 1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC(F)(F)C2)cc1C(F)(F)F
• InChI: InChI=1S/C28H29F5N6O4S/c1-43-20-4-3-17(11-18(20)28(31,32)33)23-21(14-38-8-2-7-27(29,30)15-38)44-26(36-23)37-24(40)19-12-35-22(13-34-19)39-9-5-16(6-10-39)25(41)42/h3-4,11-13,16H,2,5-10,14-15H2,1H3,(H,41,42)(H,36,37,40)
• InChIKey: XHWAYCJVCSCQKR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630364) is 1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC(F)(F)C2)cc1C(F)(F)F.

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

The InChIKey is XHWAYCJVCSCQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N6O4S/c1-43-20-4-3-17(11-18(20)28(31,32)33)23-21(14-38-8-2-7-27(29,30)15-38)44-26(36-23)37-24(40)19-12-35-22(13-34-19)39-9-5-16(6-10-39)25(41)42/h3-4,11-13,16H,2,5-10,14-15H2,1H3,(H,41,42)(H,36,37,40).

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

1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 640.64 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).