3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid

C28H28F3N3O5S2 — CID 77241229

About 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid

3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 77241229) has the molecular formula C28H28F3N3O5S2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 77241229
• Molecular Formula: C28H28F3N3O5S2
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.14
• IUPAC Name: 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
• SMILES: Cc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4ccc(C(F)(F)F)nc4)CC3C3CCCCC3)c(C(=O)O)s2)cc1
• InChI: InChI=1S/C28H28F3N3O5S2/c1-17-7-9-19(10-8-17)23-13-21(26(40-23)27(36)37)34-22(18-5-3-2-4-6-18)15-33(16-25(34)35)41(38,39)20-11-12-24(32-14-20)28(29,30)31/h7-14,18,22H,2-6,15-16H2,1H3,(H,36,37)
• InChIKey: VOWMYRGMSGMVCV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (CID 77241229) is 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is Cc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4ccc(C(F)(F)F)nc4)CC3C3CCCCC3)c(C(=O)O)s2)cc1.

What is the InChIKey of 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?

The InChIKey is VOWMYRGMSGMVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5S2/c1-17-7-9-19(10-8-17)23-13-21(26(40-23)27(36)37)34-22(18-5-3-2-4-6-18)15-33(16-25(34)35)41(38,39)20-11-12-24(32-14-20)28(29,30)31/h7-14,18,22H,2-6,15-16H2,1H3,(H,36,37).

What are the key properties of 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?

3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid has a molecular weight of 607.68 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 77241229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).