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

C30H35F3N6O4S — CID 118630536

About 1-[5-[[5-[(3,3-dimethylpiperidin-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-dimethylpiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630536) has the molecular formula C30H35F3N6O4S and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-[5-[[5-[(3,3-dimethylpiperidin-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-dimethylpiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118630536
• Molecular Formula: C30H35F3N6O4S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.24
• IUPAC Name: 1-[5-[[5-[(3,3-dimethylpiperidin-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(C)(C)C2)cc1C(F)(F)F
• InChI: InChI=1S/C30H35F3N6O4S/c1-29(2)9-4-10-38(17-29)16-23-25(19-5-6-22(43-3)20(13-19)30(31,32)33)36-28(44-23)37-26(40)21-14-35-24(15-34-21)39-11-7-18(8-12-39)27(41)42/h5-6,13-15,18H,4,7-12,16-17H2,1-3H3,(H,41,42)(H,36,37,40)
• InChIKey: RREXJUHHMPINDU-UHFFFAOYSA-N
• XLogP: 5.80
• 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	632.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(3,3-dimethylpiperidin-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-dimethylpiperidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630536) is 1-[5-[[5-[(3,3-dimethylpiperidin-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-dimethylpiperidin-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-dimethylpiperidin-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(C)(C)C2)cc1C(F)(F)F.

What is the InChIKey of 1-[5-[[5-[(3,3-dimethylpiperidin-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 RREXJUHHMPINDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O4S/c1-29(2)9-4-10-38(17-29)16-23-25(19-5-6-22(43-3)20(13-19)30(31,32)33)36-28(44-23)37-26(40)21-14-35-24(15-34-21)39-11-7-18(8-12-39)27(41)42/h5-6,13-15,18H,4,7-12,16-17H2,1-3H3,(H,41,42)(H,36,37,40).

What are the key properties of 1-[5-[[5-[(3,3-dimethylpiperidin-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-dimethylpiperidin-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 632.71 g/mol, XLogP of 5.80, 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-dimethylpiperidin-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 118630536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).