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

C29H29F6N5O3S — CID 159189970

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

1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 159189970) has the molecular formula C29H29F6N5O3S and a molecular weight of 641.64 g/mol. Its IUPAC name is 1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-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-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 159189970
• Molecular Formula: C29H29F6N5O3S
• Molecular Weight: 641.64 g/mol
• Exact Mass: 641.19
• IUPAC Name: 1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: Cc1ccc(-c2nc(CC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@@H]2C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C29H29F6N5O3S/c1-16-4-5-18(11-19(16)28(30,31)32)26-22(15-40-8-2-3-23(40)29(33,34)35)44-25(38-26)12-21(41)20-13-37-24(14-36-20)39-9-6-17(7-10-39)27(42)43/h4-5,11,13-14,17,23H,2-3,6-10,12,15H2,1H3,(H,42,43)/t23-/m1/s1
• InChIKey: KNYQMXKUTHVSIW-HSZRJFAPSA-N
• XLogP: 6.18
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-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-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 159189970) is 1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-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-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-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-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is Cc1ccc(-c2nc(CC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@@H]2C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is KNYQMXKUTHVSIW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29F6N5O3S/c1-16-4-5-18(11-19(16)28(30,31)32)26-22(15-40-8-2-3-23(40)29(33,34)35)44-25(38-26)12-21(41)20-13-37-24(14-36-20)39-9-6-17(7-10-39)27(42)43/h4-5,11,13-14,17,23H,2-3,6-10,12,15H2,1H3,(H,42,43)/t23-/m1/s1.

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

1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 641.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159189970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).