4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid

C26H26F3NO2S — CID 68512130

IUPAC4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H26F3NO2S/c1-16-15-22(17-7-11-20(12-8-17)26(27,28)29)33-24(16)23(18-5-3-2-4-6-18)30-21-13-9-19(10-14-21)25(31)32/h7-15,18,23,30H,2-6H2,1H3,(H,31,32)
InChIKeyXNBWVLBGBNACFJ-UHFFFAOYSA-N
MW473.56 g/mol
LogP8.17
Rot. Bonds6

About 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid

4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid (PubChem CID 68512130) has the molecular formula C26H26F3NO2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid
PubChem CID68512130
Molecular FormulaC26H26F3NO2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C26H26F3NO2S/c1-16-15-22(17-7-11-20(12-8-17)26(27,28)29)33-24(16)23(18-5-3-2-4-6-18)30-21-13-9-19(10-14-21)25(31)32/h7-15,18,23,30H,2-6H2,1H3,(H,31,32)
InChIKeyXNBWVLBGBNACFJ-UHFFFAOYSA-N
XLogP8.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid (CID 68512130) is 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid?
The InChIKey is XNBWVLBGBNACFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO2S/c1-16-15-22(17-7-11-20(12-8-17)26(27,28)29)33-24(16)23(18-5-3-2-4-6-18)30-21-13-9-19(10-14-21)25(31)32/h7-15,18,23,30H,2-6H2,1H3,(H,31,32).
What are the key properties of 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid has a molecular weight of 473.56 g/mol, XLogP of 8.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68512130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).