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

C28H28F3N3O5S2 — CID 67208743

IUPAC3-[(2R)-2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4ccc(C(F)(F)F)nc4)C[C@H]3C3CCCCC3)c(C(=O)O)s2)cc1
InChIInChI=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)/t22-/m0/s1
InChIKeyVOWMYRGMSGMVCV-QFIPXVFZSA-N
MW607.68 g/mol
LogP5.82
Rot. Bonds6

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

3-[(2R)-2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 67208743) has the molecular formula C28H28F3N3O5S2 and a molecular weight of 607.68 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
PubChem CID67208743
Molecular FormulaC28H28F3N3O5S2
Molecular Weight607.68 g/mol
Exact Mass607.14
IUPAC Name3-[(2R)-2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(-c2cc(N3C(=O)CN(S(=O)(=O)c4ccc(C(F)(F)F)nc4)C[C@H]3C3CCCCC3)c(C(=O)O)s2)cc1
InChIInChI=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)/t22-/m0/s1
InChIKeyVOWMYRGMSGMVCV-QFIPXVFZSA-N
XLogP5.82
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-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-[(2R)-2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid (CID 67208743) is 3-[(2R)-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-[(2R)-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-[(2R)-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)C[C@H]3C3CCCCC3)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[(2R)-2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
The InChIKey is VOWMYRGMSGMVCV-QFIPXVFZSA-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)/t22-/m0/s1.
What are the key properties of 3-[(2R)-2-cyclohexyl-6-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-1-yl]-5-(4-methylphenyl)thiophene-2-carboxylic acid?
3-[(2R)-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-[(2R)-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 67208743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).