3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C23H24F3NO3S — CID 67208718

IUPAC3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(C(F)(F)F)cc2)cc1N1C(=O)CCCC1C1CCCCC1
InChIInChI=1S/C23H24F3NO3S/c24-23(25,26)16-11-9-15(10-12-16)19-13-18(21(31-19)22(29)30)27-17(7-4-8-20(27)28)14-5-2-1-3-6-14/h9-14,17H,1-8H2,(H,29,30)
InChIKeyVVIPXOUQUIVTLE-UHFFFAOYSA-N
MW451.51 g/mol
LogP6.60
Rot. Bonds4

About 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 67208718) has the molecular formula C23H24F3NO3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID67208718
Molecular FormulaC23H24F3NO3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(C(F)(F)F)cc2)cc1N1C(=O)CCCC1C1CCCCC1
InChIInChI=1S/C23H24F3NO3S/c24-23(25,26)16-11-9-15(10-12-16)19-13-18(21(31-19)22(29)30)27-17(7-4-8-20(27)28)14-5-2-1-3-6-14/h9-14,17H,1-8H2,(H,29,30)
InChIKeyVVIPXOUQUIVTLE-UHFFFAOYSA-N
XLogP6.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 67208718) is 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(C(F)(F)F)cc2)cc1N1C(=O)CCCC1C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is VVIPXOUQUIVTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3S/c24-23(25,26)16-11-9-15(10-12-16)19-13-18(21(31-19)22(29)30)27-17(7-4-8-20(27)28)14-5-2-1-3-6-14/h9-14,17H,1-8H2,(H,29,30).
What are the key properties of 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 451.51 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-6-oxopiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67208718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).