4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid

C24H24F3NO2S — CID 66778215

IUPAC4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid
SMILESCc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H24F3NO2S/c1-14-19-12-9-17(24(25,26)27)13-20(19)31-22(14)21(15-5-3-2-4-6-15)28-18-10-7-16(8-11-18)23(29)30/h7-13,15,21,28H,2-6H2,1H3,(H,29,30)
InChIKeyNYKGRYYWEGFQMP-UHFFFAOYSA-N
MW447.52 g/mol
LogP7.66
Rot. Bonds5

About 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid

4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid (PubChem CID 66778215) has the molecular formula C24H24F3NO2S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid
PubChem CID66778215
Molecular FormulaC24H24F3NO2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Name4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid
SMILESCc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H24F3NO2S/c1-14-19-12-9-17(24(25,26)27)13-20(19)31-22(14)21(15-5-3-2-4-6-15)28-18-10-7-16(8-11-18)23(29)30/h7-13,15,21,28H,2-6H2,1H3,(H,29,30)
InChIKeyNYKGRYYWEGFQMP-UHFFFAOYSA-N
XLogP7.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 57.66
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-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid (CID 66778215) is 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid is Cc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid?
The InChIKey is NYKGRYYWEGFQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO2S/c1-14-19-12-9-17(24(25,26)27)13-20(19)31-22(14)21(15-5-3-2-4-6-15)28-18-10-7-16(8-11-18)23(29)30/h7-13,15,21,28H,2-6H2,1H3,(H,29,30).
What are the key properties of 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid has a molecular weight of 447.52 g/mol, XLogP of 7.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 66778215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).