5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

C27H27ClF3N5O6S — CID 67408754

About 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 67408754) has the molecular formula C27H27ClF3N5O6S and a molecular weight of 642.06 g/mol. Its IUPAC name is 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
• PubChem CID: 67408754
• Molecular Formula: C27H27ClF3N5O6S
• Molecular Weight: 642.06 g/mol
• Exact Mass: 641.13
• IUPAC Name: 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
• SMILES: CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(Cl)c1
• InChI: InChI=1S/C27H27ClF3N5O6S/c1-2-3-17-4-5-18(21(28)12-17)13-34-25(37)23-16-35(24-15-32-22(14-33-24)26(38)39)10-11-36(23)43(40,41)20-8-6-19(7-9-20)42-27(29,30)31/h4-9,12,14-15,23H,2-3,10-11,13,16H2,1H3,(H,34,37)(H,38,39)/t23-/m1/s1
• InChIKey: VJFSDCWVUQYWNO-HSZRJFAPSA-N
• XLogP: 3.88
• TPSA: 142.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.06
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 67408754) is 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(Cl)c1.

What is the InChIKey of 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?

The InChIKey is VJFSDCWVUQYWNO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27ClF3N5O6S/c1-2-3-17-4-5-18(21(28)12-17)13-34-25(37)23-16-35(24-15-32-22(14-33-24)26(38)39)10-11-36(23)43(40,41)20-8-6-19(7-9-20)42-27(29,30)31/h4-9,12,14-15,23H,2-3,10-11,13,16H2,1H3,(H,34,37)(H,38,39)/t23-/m1/s1.

What are the key properties of 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?

5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 642.06 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67408754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).