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

C27H28F3NO2S — CID 68508107

IUPAC4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H28F3NO2S/c1-2-23-22(16-24(34-23)17-8-12-20(13-9-17)27(28,29)30)25(18-6-4-3-5-7-18)31-21-14-10-19(11-15-21)26(32)33/h8-16,18,25,31H,2-7H2,1H3,(H,32,33)
InChIKeyMHQGHJFTXOFRPV-UHFFFAOYSA-N
MW487.59 g/mol
LogP8.43
Rot. Bonds7

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

4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid (PubChem CID 68508107) has the molecular formula C27H28F3NO2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid
PubChem CID68508107
Molecular FormulaC27H28F3NO2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H28F3NO2S/c1-2-23-22(16-24(34-23)17-8-12-20(13-9-17)27(28,29)30)25(18-6-4-3-5-7-18)31-21-14-10-19(11-15-21)26(32)33/h8-16,18,25,31H,2-7H2,1H3,(H,32,33)
InChIKeyMHQGHJFTXOFRPV-UHFFFAOYSA-N
XLogP8.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid (CID 68508107) is 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid is CCc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid?
The InChIKey is MHQGHJFTXOFRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO2S/c1-2-23-22(16-24(34-23)17-8-12-20(13-9-17)27(28,29)30)25(18-6-4-3-5-7-18)31-21-14-10-19(11-15-21)26(32)33/h8-16,18,25,31H,2-7H2,1H3,(H,32,33).
What are the key properties of 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid has a molecular weight of 487.59 g/mol, XLogP of 8.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68508107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).